2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H24N4O4S2 — CID 46886558

IUPAC2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=c2\c(=O)s/c(=C(\C#N)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2-c2ccccc2)cc1
InChIInChI=1S/C29H24N4O4S2/c1-37-19-13-11-17(12-14-19)15-22-29(36)39-28(33(22)18-7-3-2-4-8-18)21(16-30)26(35)32-27-24(25(31)34)20-9-5-6-10-23(20)38-27/h2-4,7-8,11-15H,5-6,9-10H2,1H3,(H2,31,34)(H,32,35)/b22-15+,28-21+
InChIKeyDGXGCZVTTRGDEF-VNEFOTFESA-N
MW556.67 g/mol
LogP3.09
Rot. Bonds6

About 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 46886558) has the molecular formula C29H24N4O4S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID46886558
Molecular FormulaC29H24N4O4S2
Molecular Weight556.67 g/mol
Exact Mass556.12
IUPAC Name2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=c2\c(=O)s/c(=C(\C#N)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2-c2ccccc2)cc1
InChIInChI=1S/C29H24N4O4S2/c1-37-19-13-11-17(12-14-19)15-22-29(36)39-28(33(22)18-7-3-2-4-8-18)21(16-30)26(35)32-27-24(25(31)34)20-9-5-6-10-23(20)38-27/h2-4,7-8,11-15H,5-6,9-10H2,1H3,(H2,31,34)(H,32,35)/b22-15+,28-21+
InChIKeyDGXGCZVTTRGDEF-VNEFOTFESA-N
XLogP3.09
TPSA127.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 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

2-[[(2Z)-2-cyano-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46238023
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219786
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146775
ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98045024
ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4680518
ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99709488
2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18586174
2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5142607
2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790155
methyl 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18864134

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 46886558) is 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(/C=c2\c(=O)s/c(=C(\C#N)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DGXGCZVTTRGDEF-VNEFOTFESA-N. The full InChI is InChI=1S/C29H24N4O4S2/c1-37-19-13-11-17(12-14-19)15-22-29(36)39-28(33(22)18-7-3-2-4-8-18)21(16-30)26(35)32-27-24(25(31)34)20-9-5-6-10-23(20)38-27/h2-4,7-8,11-15H,5-6,9-10H2,1H3,(H2,31,34)(H,32,35)/b22-15+,28-21+.
What are the key properties of 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 46886558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).