5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide

C14H15N3O3S — CID 104757446

IUPAC5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cc(C(N)=O)cs1
InChIInChI=1S/C14H15N3O3S/c1-8-3-9(2)13(17(19)20)5-12(8)16-6-11-4-10(7-21-11)14(15)18/h3-5,7,16H,6H2,1-2H3,(H2,15,18)
InChIKeyNOXRPYDJTWKNHN-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.98
Rot. Bonds5

About 5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide

5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide (PubChem CID 104757446) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide
PubChem CID104757446
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cc(C(N)=O)cs1
InChIInChI=1S/C14H15N3O3S/c1-8-3-9(2)13(17(19)20)5-12(8)16-6-11-4-10(7-21-11)14(15)18/h3-5,7,16H,6H2,1-2H3,(H2,15,18)
InChIKeyNOXRPYDJTWKNHN-UHFFFAOYSA-N
XLogP2.98
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.98
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

5-[(4,5-dimethoxy-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79611398
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700
5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide
CID 82865173
5-[(5-cyano-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79613618
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
5-[(3,4-dimethylanilino)methyl]thiophene-3-carboxamide
CID 79605741
5-[(5-carbamoyl-3-fluoro-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79611958
5-[(3-carbamoyl-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79614087
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757620
N-(2,4-dimethyl-5-nitrophenyl)-5-iodothiophene-3-carboxamide
CID 115618087
5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
CID 104814810
5-[(2-methylsulfonylanilino)methyl]thiophene-3-carboxamide
CID 79614007

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide (CID 104757446) is 5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide is Cc1cc(C)c([N+](=O)[O-])cc1NCc1cc(C(N)=O)cs1.
What is the InChIKey of 5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide?
The InChIKey is NOXRPYDJTWKNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8-3-9(2)13(17(19)20)5-12(8)16-6-11-4-10(7-21-11)14(15)18/h3-5,7,16H,6H2,1-2H3,(H2,15,18).
What are the key properties of 5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide?
5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide has a molecular weight of 305.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 104757446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).