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

C21H18N4O3S2 — CID 46238023

IUPAC2-[[(2Z)-2-cyano-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESN#C/C(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)=C1/SCC(=O)N1c1ccccc1
InChIInChI=1S/C21H18N4O3S2/c22-10-14(21-25(16(26)11-29-21)12-6-2-1-3-7-12)19(28)24-20-17(18(23)27)13-8-4-5-9-15(13)30-20/h1-3,6-7H,4-5,8-9,11H2,(H2,23,27)(H,24,28)/b21-14-
InChIKeyIXYVPXYJXLMONS-STZFKDTASA-N
MW438.53 g/mol
LogP3.18
Rot. Bonds4

About 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

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 (PubChem CID 46238023) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(2Z)-2-cyano-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID46238023
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name2-[[(2Z)-2-cyano-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESN#C/C(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)=C1/SCC(=O)N1c1ccccc1
InChIInChI=1S/C21H18N4O3S2/c22-10-14(21-25(16(26)11-29-21)12-6-2-1-3-7-12)19(28)24-20-17(18(23)27)13-8-4-5-9-15(13)30-20/h1-3,6-7H,4-5,8-9,11H2,(H2,23,27)(H,24,28)/b21-14-
InChIKeyIXYVPXYJXLMONS-STZFKDTASA-N
XLogP3.18
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53483317
2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4094523
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 713215
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-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4704650
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42580784
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#C/C(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)=C1/SCC(=O)N1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IXYVPXYJXLMONS-STZFKDTASA-N. The full InChI is InChI=1S/C21H18N4O3S2/c22-10-14(21-25(16(26)11-29-21)12-6-2-1-3-7-12)19(28)24-20-17(18(23)27)13-8-4-5-9-15(13)30-20/h1-3,6-7H,4-5,8-9,11H2,(H2,23,27)(H,24,28)/b21-14-.
What are the key properties of 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?
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 has a molecular weight of 438.53 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46238023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).