(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide

C22H22N2O3S2 — CID 19227113

IUPAC(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2sc(=S)c3c(c2C#N)CCC(C)C3)c(OC)c1
InChIInChI=1S/C22H22N2O3S2/c1-13-4-8-16-17(10-13)22(28)29-21(18(16)12-23)24-20(25)9-6-14-5-7-15(26-2)11-19(14)27-3/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,24,25)/b9-6+
InChIKeyVESHYIXGUZTNJB-RMKNXTFCSA-N
MW426.56 g/mol
LogP5.14
Rot. Bonds5

About (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 19227113) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID19227113
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Name(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2sc(=S)c3c(c2C#N)CCC(C)C3)c(OC)c1
InChIInChI=1S/C22H22N2O3S2/c1-13-4-8-16-17(10-13)22(28)29-21(18(16)12-23)24-20(25)9-6-14-5-7-15(26-2)11-19(14)27-3/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,24,25)/b9-6+
InChIKeyVESHYIXGUZTNJB-RMKNXTFCSA-N
XLogP5.14
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 19227113) is (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2sc(=S)c3c(c2C#N)CCC(C)C3)c(OC)c1.
What is the InChIKey of (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is VESHYIXGUZTNJB-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-13-4-8-16-17(10-13)22(28)29-21(18(16)12-23)24-20(25)9-6-14-5-7-15(26-2)11-19(14)27-3/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,24,25)/b9-6+.
What are the key properties of (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 426.56 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19227113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).