4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide

C30H25N5O5S2 — CID 18910784

IUPAC4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C#N
InChIInChI=1S/C30H25N5O5S2/c1-3-25(41-23-11-7-10-21(16-23)33-27(36)19-12-14-22(15-13-19)35(39)40)28(37)34-30-24(17-31)18(2)26(42-30)29(38)32-20-8-5-4-6-9-20/h4-16,25H,3H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)
InChIKeyOCDOUUFCRUPEQE-UHFFFAOYSA-N
MW599.69 g/mol
LogP6.85
Rot. Bonds10

About 4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide

4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide (PubChem CID 18910784) has the molecular formula C30H25N5O5S2 and a molecular weight of 599.69 g/mol. Its IUPAC name is 4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide
PubChem CID18910784
Molecular FormulaC30H25N5O5S2
Molecular Weight599.69 g/mol
Exact Mass599.13
IUPAC Name4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C#N
InChIInChI=1S/C30H25N5O5S2/c1-3-25(41-23-11-7-10-21(16-23)33-27(36)19-12-14-22(15-13-19)35(39)40)28(37)34-30-24(17-31)18(2)26(42-30)29(38)32-20-8-5-4-6-9-20/h4-16,25H,3H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)
InChIKeyOCDOUUFCRUPEQE-UHFFFAOYSA-N
XLogP6.85
TPSA154.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 18909464
N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18910776
5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19050920
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
5-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19051448
N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905404
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18909990
4-nitro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18905455
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905434
4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 19318673

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide?
The IUPAC name of 4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide (CID 18910784) is 4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide is CCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C#N.
What is the InChIKey of 4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide?
The InChIKey is OCDOUUFCRUPEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O5S2/c1-3-25(41-23-11-7-10-21(16-23)33-27(36)19-12-14-22(15-13-19)35(39)40)28(37)34-30-24(17-31)18(2)26(42-30)29(38)32-20-8-5-4-6-9-20/h4-16,25H,3H2,1-2H3,(H,32,38)(H,33,36)(H,34,37).
What are the key properties of 4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide?
4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 6.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 18910784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).