5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate

C122H130ClN13O20S2 — CID 161284302

IUPAC5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate
SMILESCCCCC1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)Oc2cc(Cl)ccc21.CCCCC1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)Oc2cc(OCc3ccccc3)ccc21.CCOC(=O)/C(C#N)=C1/C=C(C)c2cc3c(cc2O1)N(CC)CCC3.CCOC(=O)/C(C#N)=C1/C=C(C)c2ccc(N)cc2O1.CCOC(=O)/C(C#N)=C1/C=C(OC)c2ccc(N(CC)CC)cc2O1.CCOC(=O)/C(C#N)=C1\Oc2cc(N(CC)CC)ccc2C=C1C#N
InChIInChI=1S/C28H30N2O4S.C21H23ClN2O3S.C20H22N2O3.C19H19N3O3.C19H22N2O4.C15H14N2O3/c1-4-7-13-20-16-24(25-26(31)29(5-2)28(35)30(6-3)27(25)32)34-23-17-21(14-15-22(20)23)33-18-19-11-9-8-10-12-19;1-4-7-8-13-11-17(27-16-12-14(22)9-10-15(13)16)18-19(25)23(5-2)21(28)24(6-3)20(18)26;1-4-22-8-6-7-14-10-15-13(3)9-18(25-19(15)11-17(14)22)16(12-21)20(23)24-5-2;1-4-22(5-2)15-8-7-13-9-14(11-20)18(25-17(13)10-15)16(12-21)19(23)24-6-3;1-5-21(6-2)13-8-9-14-16(23-4)11-18(25-17(14)10-13)15(12-20)19(22)24-7-3;1-3-19-15(18)12(8-16)13-6-9(2)11-5-4-10(17)7-14(11)20-13/h8-12,14-17H,4-7,13,18H2,1-3H3;9-12H,4-8H2,1-3H3;9-11H,4-8H2,1-3H3;7-10H,4-6H2,1-3H3;8-11H,5-7H2,1-4H3;4-7H,3,17H2,1-2H3/b;;2*18-16-;18-15-;13-12-
InChIKeyVFMVTMQIJYOFSX-MEAWDUQESA-N
MW2198.04 g/mol
LogP22.46
Rot. Bonds29

About 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate

5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate (PubChem CID 161284302) has the molecular formula C122H130ClN13O20S2 and a molecular weight of 2198.04 g/mol. Its IUPAC name is 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate.

Molecular Properties

Compound Name5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate
PubChem CID161284302
Molecular FormulaC122H130ClN13O20S2
Molecular Weight2198.04 g/mol
Exact Mass2195.87
IUPAC Name5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate
SMILESCCCCC1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)Oc2cc(Cl)ccc21.CCCCC1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)Oc2cc(OCc3ccccc3)ccc21.CCOC(=O)/C(C#N)=C1/C=C(C)c2cc3c(cc2O1)N(CC)CCC3.CCOC(=O)/C(C#N)=C1/C=C(C)c2ccc(N)cc2O1.CCOC(=O)/C(C#N)=C1/C=C(OC)c2ccc(N(CC)CC)cc2O1.CCOC(=O)/C(C#N)=C1\Oc2cc(N(CC)CC)ccc2C=C1C#N
InChIInChI=1S/C28H30N2O4S.C21H23ClN2O3S.C20H22N2O3.C19H19N3O3.C19H22N2O4.C15H14N2O3/c1-4-7-13-20-16-24(25-26(31)29(5-2)28(35)30(6-3)27(25)32)34-23-17-21(14-15-22(20)23)33-18-19-11-9-8-10-12-19;1-4-7-8-13-11-17(27-16-12-14(22)9-10-15(13)16)18-19(25)23(5-2)21(28)24(6-3)20(18)26;1-4-22-8-6-7-14-10-15-13(3)9-18(25-19(15)11-17(14)22)16(12-21)20(23)24-5-2;1-4-22(5-2)15-8-7-13-9-14(11-20)18(25-17(13)10-15)16(12-21)19(23)24-6-3;1-5-21(6-2)13-8-9-14-16(23-4)11-18(25-17(14)10-13)15(12-20)19(22)24-7-3;1-3-19-15(18)12(8-16)13-6-9(2)11-5-4-10(17)7-14(11)20-13/h8-12,14-17H,4-7,13,18H2,1-3H3;9-12H,4-8H2,1-3H3;9-11H,4-8H2,1-3H3;7-10H,4-6H2,1-3H3;8-11H,5-7H2,1-4H3;4-7H,3,17H2,1-2H3/b;;2*18-16-;18-15-;13-12-
InChIKeyVFMVTMQIJYOFSX-MEAWDUQESA-N
XLogP22.46
TPSA414.97 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002198.04
LogP ≤ 522.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate?
The IUPAC name of 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate (CID 161284302) is 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate.
What is the SMILES notation for 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate?
The canonical SMILES for 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate is CCCCC1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)Oc2cc(Cl)ccc21.CCCCC1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)Oc2cc(OCc3ccccc3)ccc21.CCOC(=O)/C(C#N)=C1/C=C(C)c2cc3c(cc2O1)N(CC)CCC3.CCOC(=O)/C(C#N)=C1/C=C(C)c2ccc(N)cc2O1.CCOC(=O)/C(C#N)=C1/C=C(OC)c2ccc(N(CC)CC)cc2O1.CCOC(=O)/C(C#N)=C1\Oc2cc(N(CC)CC)ccc2C=C1C#N.
What is the InChIKey of 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate?
The InChIKey is VFMVTMQIJYOFSX-MEAWDUQESA-N. The full InChI is InChI=1S/C28H30N2O4S.C21H23ClN2O3S.C20H22N2O3.C19H19N3O3.C19H22N2O4.C15H14N2O3/c1-4-7-13-20-16-24(25-26(31)29(5-2)28(35)30(6-3)27(25)32)34-23-17-21(14-15-22(20)23)33-18-19-11-9-8-10-12-19;1-4-7-8-13-11-17(27-16-12-14(22)9-10-15(13)16)18-19(25)23(5-2)21(28)24(6-3)20(18)26;1-4-22-8-6-7-14-10-15-13(3)9-18(25-19(15)11-17(14)22)16(12-21)20(23)24-5-2;1-4-22(5-2)15-8-7-13-9-14(11-20)18(25-17(13)10-15)16(12-21)19(23)24-6-3;1-5-21(6-2)13-8-9-14-16(23-4)11-18(25-17(14)10-13)15(12-20)19(22)24-7-3;1-3-19-15(18)12(8-16)13-6-9(2)11-5-4-10(17)7-14(11)20-13/h8-12,14-17H,4-7,13,18H2,1-3H3;9-12H,4-8H2,1-3H3;9-11H,4-8H2,1-3H3;7-10H,4-6H2,1-3H3;8-11H,5-7H2,1-4H3;4-7H,3,17H2,1-2H3/b;;2*18-16-;18-15-;13-12-.
What are the key properties of 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate?
5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate has a molecular weight of 2198.04 g/mol, XLogP of 22.46, 29 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate is sourced from PubChem (CID 161284302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).