N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide

C18H12ClN3O4S — CID 60527960

IUPACN-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H12ClN3O4S/c19-14-8-7-13(10-15(14)22(25)26)21-17(23)11-3-5-12(6-4-11)20-18(24)16-2-1-9-27-16/h1-10H,(H,20,24)(H,21,23)
InChIKeyHLPUFJFBOVNQCR-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.81
Rot. Bonds5

About N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 60527960) has the molecular formula C18H12ClN3O4S and a molecular weight of 401.83 g/mol. Its IUPAC name is N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID60527960
Molecular FormulaC18H12ClN3O4S
Molecular Weight401.83 g/mol
Exact Mass401.02
IUPAC NameN-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H12ClN3O4S/c19-14-8-7-13(10-15(14)22(25)26)21-17(23)11-3-5-12(6-4-11)20-18(24)16-2-1-9-27-16/h1-10H,(H,20,24)(H,21,23)
InChIKeyHLPUFJFBOVNQCR-UHFFFAOYSA-N
XLogP4.81
TPSA101.34 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 ≤ 54.81
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

N-(4-chloro-3-nitrophenyl)thiophene-2-carboxamide
CID 768178
N-(3,4-dinitrophenyl)thiophene-2-carboxamide
CID 86673965
N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 1340842
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-(4-chloro-3-nitrophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119387
4-(chloromethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43346941
3-chloro-N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 103221361
4-(aminomethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43708452
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-(4-chloro-3-nitrophenyl)-4-propan-2-yloxybenzamide
CID 3351520

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide (CID 60527960) is N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is HLPUFJFBOVNQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4S/c19-14-8-7-13(10-15(14)22(25)26)21-17(23)11-3-5-12(6-4-11)20-18(24)16-2-1-9-27-16/h1-10H,(H,20,24)(H,21,23).
What are the key properties of N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 401.83 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 60527960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).