N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide

C14H13N3O4S — CID 29331999

IUPACN-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C14H13N3O4S/c1-16(2)14(19)9-4-3-5-10(8-9)15-13(18)11-6-7-12(22-11)17(20)21/h3-8H,1-2H3,(H,15,18)
InChIKeyARCKMEFQVYAHHI-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.61
Rot. Bonds4

About N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide

N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide (PubChem CID 29331999) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide
PubChem CID29331999
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C14H13N3O4S/c1-16(2)14(19)9-4-3-5-10(8-9)15-13(18)11-6-7-12(22-11)17(20)21/h3-8H,1-2H3,(H,15,18)
InChIKeyARCKMEFQVYAHHI-UHFFFAOYSA-N
XLogP2.61
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
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-(3-iodophenyl)-5-nitrothiophene-2-carboxamide
CID 7688896
N-[3-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231768
N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
CID 18147846
N-[3-(dimethylcarbamoyl)phenyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 30378979
2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid
CID 65345874
5-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-methylthiophene-2-carboxamide
CID 79914678
N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 32626824
N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide
CID 113245227
5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 4791478
3-[(4-acetamidobenzoyl)amino]-N,N-dimethylbenzamide
CID 134037398
N-(2-anilinophenyl)-5-nitrothiophene-2-carboxamide
CID 112770102
2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid
CID 115295852

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide (CID 29331999) is N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide is CN(C)C(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is ARCKMEFQVYAHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-16(2)14(19)9-4-3-5-10(8-9)15-13(18)11-6-7-12(22-11)17(20)21/h3-8H,1-2H3,(H,15,18).
What are the key properties of N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide?
N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 319.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 29331999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).