N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide

C13H12N4O4S — CID 31814497

IUPACN-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2cccc(NC(N)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O4S/c1-7-10(17(20)21)6-11(22-7)12(18)15-8-3-2-4-9(5-8)16-13(14)19/h2-6H,1H3,(H,15,18)(H3,14,16,19)
InChIKeyKEKNFRMFWLUYAL-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.71
Rot. Bonds4

About N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 31814497) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID31814497
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC NameN-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2cccc(NC(N)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O4S/c1-7-10(17(20)21)6-11(22-7)12(18)15-8-3-2-4-9(5-8)16-13(14)19/h2-6H,1H3,(H,15,18)(H3,14,16,19)
InChIKeyKEKNFRMFWLUYAL-UHFFFAOYSA-N
XLogP2.71
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.71
H-Bond Donors ≤ 53
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-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55575767
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 39040499
tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate
CID 55850175
5-chloro-N-(3-chlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476388
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 55778627
5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 39683107
N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 47047327
N-(3-carbamoylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 78779650
N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 119439963
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
4-amino-N-(3-carbamoylphenyl)-5-methylthiophene-2-carboxamide
CID 61118215

Frequently Asked Questions

What is the IUPAC name of N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 31814497) is N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)Nc2cccc(NC(N)=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is KEKNFRMFWLUYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-7-10(17(20)21)6-11(22-7)12(18)15-8-3-2-4-9(5-8)16-13(14)19/h2-6H,1H3,(H,15,18)(H3,14,16,19).
What are the key properties of N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 320.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 31814497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).