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

C18H12ClN3O4S — CID 1014648

IUPAC2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
SMILESNC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H12ClN3O4S/c19-14-7-6-11(22(25)26)8-12(14)17(24)21-18-15(16(20)23)13(9-27-18)10-4-2-1-3-5-10/h1-9H,(H2,20,23)(H,21,24)
InChIKeyYKWHQKXZUUCOLZ-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.33
Rot. Bonds5

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

2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide (PubChem CID 1014648) has the molecular formula C18H12ClN3O4S and a molecular weight of 401.83 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
PubChem CID1014648
Molecular FormulaC18H12ClN3O4S
Molecular Weight401.83 g/mol
Exact Mass401.02
IUPAC Name2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
SMILESNC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H12ClN3O4S/c19-14-7-6-11(22(25)26)8-12(14)17(24)21-18-15(16(20)23)13(9-27-18)10-4-2-1-3-5-10/h1-9H,(H2,20,23)(H,21,24)
InChIKeyYKWHQKXZUUCOLZ-UHFFFAOYSA-N
XLogP4.33
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.33
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-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
CID 3357190
2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219265
2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 1114790
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
2-[[2-(2-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxamide
CID 4135786
5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
CID 5121715
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141772
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 1354566
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide
CID 3636527
N-(2-chloro-5-nitrophenyl)-4-phenylbenzamide
CID 5222418
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide (CID 1014648) is 2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide is NC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide?
The InChIKey is YKWHQKXZUUCOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4S/c19-14-7-6-11(22(25)26)8-12(14)17(24)21-18-15(16(20)23)13(9-27-18)10-4-2-1-3-5-10/h1-9H,(H2,20,23)(H,21,24).
What are the key properties of 2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide?
2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide has a molecular weight of 401.83 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 1014648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).