2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

C24H16ClN3O4S — CID 21382721

IUPAC2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C24H16ClN3O4S/c25-19-10-13(5-7-17(19)24(30)31)20-8-6-15(32-20)9-14(11-26)22(29)28-23-18(12-27)16-3-1-2-4-21(16)33-23/h5-10H,1-4H2,(H,28,29)(H,30,31)/b14-9+
InChIKeyUQGVHHWVTIXORQ-NTEUORMPSA-N
MW477.93 g/mol
LogP5.66
Rot. Bonds5

About 2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 21382721) has the molecular formula C24H16ClN3O4S and a molecular weight of 477.93 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID21382721
Molecular FormulaC24H16ClN3O4S
Molecular Weight477.93 g/mol
Exact Mass477.06
IUPAC Name2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C24H16ClN3O4S/c25-19-10-13(5-7-17(19)24(30)31)20-8-6-15(32-20)9-14(11-26)22(29)28-23-18(12-27)16-3-1-2-4-21(16)33-23/h5-10H,1-4H2,(H,28,29)(H,30,31)/b14-9+
InChIKeyUQGVHHWVTIXORQ-NTEUORMPSA-N
XLogP5.66
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.93
LogP ≤ 55.66
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-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 21382718
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 21382694
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 21382691
2-chloro-4-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355016
2-chloro-4-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7333379
2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18864002
2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863998
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 6151888
(E)-3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382738
(E)-3-(5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382552
2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 126005980
butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3305430

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 21382721) is 2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is N#C/C(=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of 2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is UQGVHHWVTIXORQ-NTEUORMPSA-N. The full InChI is InChI=1S/C24H16ClN3O4S/c25-19-10-13(5-7-17(19)24(30)31)20-8-6-15(32-20)9-14(11-26)22(29)28-23-18(12-27)16-3-1-2-4-21(16)33-23/h5-10H,1-4H2,(H,28,29)(H,30,31)/b14-9+.
What are the key properties of 2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 477.93 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 21382721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).