3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide

C15H13ClN4O3S — CID 2933863

IUPAC3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C15H13ClN4O3S/c16-13-11-3-2-10(20(22)23)8-12(11)24-14(13)15(21)18-4-1-6-19-7-5-17-9-19/h2-3,5,7-9H,1,4,6H2,(H,18,21)
InChIKeyKXNLJVJENNOQRK-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.48
Rot. Bonds6

About 3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 2933863) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is 3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID2933863
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C15H13ClN4O3S/c16-13-11-3-2-10(20(22)23)8-12(11)24-14(13)15(21)18-4-1-6-19-7-5-17-9-19/h2-3,5,7-9H,1,4,6H2,(H,18,21)
InChIKeyKXNLJVJENNOQRK-UHFFFAOYSA-N
XLogP3.48
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[3-(1H-imidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 3152639
3-chloro-6-nitro-N-2-pyridinyl-1-benzothiophene-2-carboxamide
CID 739872
5-Chloro-benzo[b]thiophene-2-carboxylic acid (3-imidazol-1-yl-propyl)-amide
CID 13371082
3-chloro-4-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 2970626
3-chloro-N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 3683313
3-Chloro-N-[2-(1H-imidazol-1-yl)ethyl]benzo[b]thiophene-2-carboxamide
CID 13371083
3-chloro-N-[(Z)-[(1-methylimidazol-2-yl)-(3-nitrophenyl)methylidene]amino]-1-benzothiophene-2-carboxamide
CID 5862373
3-chloro-6-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 13371081
3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide
CID 13371086
N-hydroxy-6-[[2-(1H-imidazol-2-yl)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 71712447
3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 118722911
N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 145967148

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide (CID 2933863) is 3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide is O=C(NCCCn1ccnc1)c1sc2cc([N+](=O)[O-])ccc2c1Cl.
What is the InChIKey of 3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is KXNLJVJENNOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c16-13-11-3-2-10(20(22)23)8-12(11)24-14(13)15(21)18-4-1-6-19-7-5-17-9-19/h2-3,5,7-9H,1,4,6H2,(H,18,21).
What are the key properties of 3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 364.81 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2933863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).