N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

C14H9N3O4S2 — CID 7167005

IUPACN-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C14H9N3O4S2/c15-12(18)9-3-4-22-14(9)16-13(19)11-6-7-5-8(17(20)21)1-2-10(7)23-11/h1-6H,(H2,15,18)(H,16,19)
InChIKeyRLHQLKXFZOXMSX-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.22
Rot. Bonds4

About N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 7167005) has the molecular formula C14H9N3O4S2 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID7167005
Molecular FormulaC14H9N3O4S2
Molecular Weight347.38 g/mol
Exact Mass347.00
IUPAC NameN-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C14H9N3O4S2/c15-12(18)9-3-4-22-14(9)16-13(19)11-6-7-5-8(17(20)21)1-2-10(7)23-11/h1-6H,(H2,15,18)(H,16,19)
InChIKeyRLHQLKXFZOXMSX-UHFFFAOYSA-N
XLogP3.22
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[2-(4-nitrophenyl)acetyl]amino]thiophene-3-carboxamide
CID 1246796
5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 4113948
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213
N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17432330
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732127
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 119614376
N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 959031
CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526
5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30847514

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (CID 7167005) is N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is NC(=O)c1ccsc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is RLHQLKXFZOXMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4S2/c15-12(18)9-3-4-22-14(9)16-13(19)11-6-7-5-8(17(20)21)1-2-10(7)23-11/h1-6H,(H2,15,18)(H,16,19).
What are the key properties of N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 347.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7167005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).