N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide

C13H10ClN3O4S — CID 587917

IUPACN-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)NC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O4S/c14-10-4-2-1-3-8(10)6-15-13(19)16-12(18)9-5-11(17(20)21)22-7-9/h1-5,7H,6H2,(H2,15,16,18,19)
InChIKeyYTNWPZIUUFQCHV-UHFFFAOYSA-N
MW339.76 g/mol
LogP2.95
Rot. Bonds4

About N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide

N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide (PubChem CID 587917) has the molecular formula C13H10ClN3O4S and a molecular weight of 339.76 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide
PubChem CID587917
Molecular FormulaC13H10ClN3O4S
Molecular Weight339.76 g/mol
Exact Mass339.01
IUPAC NameN-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)NC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O4S/c14-10-4-2-1-3-8(10)6-15-13(19)16-12(18)9-5-11(17(20)21)22-7-9/h1-5,7H,6H2,(H2,15,16,18,19)
InChIKeyYTNWPZIUUFQCHV-UHFFFAOYSA-N
XLogP2.95
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide (CID 587917) is N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide is O=C(NCc1ccccc1Cl)NC(=O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide?
The InChIKey is YTNWPZIUUFQCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4S/c14-10-4-2-1-3-8(10)6-15-13(19)16-12(18)9-5-11(17(20)21)22-7-9/h1-5,7H,6H2,(H2,15,16,18,19).
What are the key properties of N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide?
N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide has a molecular weight of 339.76 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methylcarbamoyl]-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 587917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).