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

C24H23N3O2S2 — CID 19229142

IUPAC(E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1sc(=S)c2c(c1C#N)CCC(C)C2
InChIInChI=1S/C24H23N3O2S2/c1-3-10-29-21-7-5-4-6-16(21)12-17(13-25)22(28)27-23-20(14-26)18-9-8-15(2)11-19(18)24(30)31-23/h4-7,12,15H,3,8-11H2,1-2H3,(H,27,28)/b17-12+
InChIKeyWCIUXIAYIGCWCA-SFQUDFHCSA-N
MW449.60 g/mol
LogP5.81
Rot. Bonds6

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

(E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide (PubChem CID 19229142) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide
PubChem CID19229142
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name(E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1sc(=S)c2c(c1C#N)CCC(C)C2
InChIInChI=1S/C24H23N3O2S2/c1-3-10-29-21-7-5-4-6-16(21)12-17(13-25)22(28)27-23-20(14-26)18-9-8-15(2)11-19(18)24(30)31-23/h4-7,12,15H,3,8-11H2,1-2H3,(H,27,28)/b17-12+
InChIKeyWCIUXIAYIGCWCA-SFQUDFHCSA-N
XLogP5.81
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide
CID 19228143
(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 6031804
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide
CID 19229019
2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide
CID 19226463
(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 6257074
(E)-2-cyano-N-cyclohexyl-3-(2-propoxyphenyl)prop-2-enamide
CID 19206616
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19228009
2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
CID 19227818
(E)-3-(4-chlorophenyl)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6259379
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206667
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19229314

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide (CID 19229142) is (E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide is CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1sc(=S)c2c(c1C#N)CCC(C)C2.
What is the InChIKey of (E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide?
The InChIKey is WCIUXIAYIGCWCA-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-3-10-29-21-7-5-4-6-16(21)12-17(13-25)22(28)27-23-20(14-26)18-9-8-15(2)11-19(18)24(30)31-23/h4-7,12,15H,3,8-11H2,1-2H3,(H,27,28)/b17-12+.
What are the key properties of (E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide has a molecular weight of 449.60 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19229142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).