2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide

C14H12ClN3O4S — CID 1083345

IUPAC2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(N)=O)c1C
InChIInChI=1S/C14H12ClN3O4S/c1-6-7(2)23-14(11(6)12(16)19)17-13(20)9-4-3-8(18(21)22)5-10(9)15/h3-5H,1-2H3,(H2,16,19)(H,17,20)
InChIKeyBBWQGFWXBBAAJG-UHFFFAOYSA-N
MW353.79 g/mol
LogP3.28
Rot. Bonds4

About 2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide

2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 1083345) has the molecular formula C14H12ClN3O4S and a molecular weight of 353.79 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID1083345
Molecular FormulaC14H12ClN3O4S
Molecular Weight353.79 g/mol
Exact Mass353.02
IUPAC Name2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(N)=O)c1C
InChIInChI=1S/C14H12ClN3O4S/c1-6-7(2)23-14(11(6)12(16)19)17-13(20)9-4-3-8(18(21)22)5-10(9)15/h3-5H,1-2H3,(H2,16,19)(H,17,20)
InChIKeyBBWQGFWXBBAAJG-UHFFFAOYSA-N
XLogP3.28
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-{[(4-Nitrophenyl)acetyl]amino}-3-thiophenecarboxamide
CID 1246796
4,5-Dimethyl-2-[(3-nitrobenzoyl)amino]-3-thiophenecarboxamide
CID 803344
2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 896736
4-Ethyl-2-({2-nitrobenzoyl}amino)-5-methyl-3-thiophenecarboxamide
CID 868760
2-[(4-Nitrobenzoyl)amino]-5-phenyl-thiophene-3-carboxamide
CID 16857805
5-Ethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 71718555
5-Benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 997393
2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1002877
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide
CID 1247851
5-Ethyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 71717333
5-Ethyl-2-[(2-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 71720367
2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 155529250

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide (CID 1083345) is 2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(N)=O)c1C.
What is the InChIKey of 2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is BBWQGFWXBBAAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4S/c1-6-7(2)23-14(11(6)12(16)19)17-13(20)9-4-3-8(18(21)22)5-10(9)15/h3-5H,1-2H3,(H2,16,19)(H,17,20).
What are the key properties of 2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide?
2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 353.79 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 1083345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).