N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide

C23H19N3O2S — CID 59761442

IUPACN-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide
SMILES[C-]#[N+]c1ccc(-c2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)s2)cc1
InChIInChI=1S/C23H19N3O2S/c1-14-3-4-16(22(27)25-18-9-10-18)13-19(14)26-23(28)21-12-11-20(29-21)15-5-7-17(24-2)8-6-15/h3-8,11-13,18H,9-10H2,1H3,(H,25,27)(H,26,28)
InChIKeyRTWCVCWREVVXJM-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.42
Rot. Bonds5

About N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide

N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide (PubChem CID 59761442) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide
PubChem CID59761442
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide
SMILES[C-]#[N+]c1ccc(-c2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)s2)cc1
InChIInChI=1S/C23H19N3O2S/c1-14-3-4-16(22(27)25-18-9-10-18)13-19(14)26-23(28)21-12-11-20(29-21)15-5-7-17(24-2)8-6-15/h3-8,11-13,18H,9-10H2,1H3,(H,25,27)(H,26,28)
InChIKeyRTWCVCWREVVXJM-UHFFFAOYSA-N
XLogP5.42
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 59761459
tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate
CID 59761404
5-(5-carbamoyl-2-methylphenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide
CID 59761393
N-[2-(aminomethyl)-5-(cyclopropylcarbamoyl)phenyl]-5-[4-(methylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 175265911
2-bromo-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
CID 58786259
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 55786487
3-[(2-chloroacetyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 11265619
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3,4,5-trifluorobenzamide
CID 66631543
3-[[(2S)-2-aminopropanoyl]amino]-N-cyclopropyl-4-methylbenzamide;hydrochloride
CID 119283992
N-cyclopropyl-4-methyl-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzamide
CID 55963383
N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(2,4-dimethylphenyl)thiophene-2-carboxamide
CID 58328257
N-benzyl-5-[4-(cyclopropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 117090387

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide?
The IUPAC name of N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide (CID 59761442) is N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide is [C-]#[N+]c1ccc(-c2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)s2)cc1.
What is the InChIKey of N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide?
The InChIKey is RTWCVCWREVVXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-14-3-4-16(22(27)25-18-9-10-18)13-19(14)26-23(28)21-12-11-20(29-21)15-5-7-17(24-2)8-6-15/h3-8,11-13,18H,9-10H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide?
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 59761442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).