3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide

C20H18ClN3O3S — CID 1302365

IUPAC3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCC1)c1sc2c([N+](=O)[O-])cccc2c1Cl
InChIInChI=1S/C20H18ClN3O3S/c21-17-13-7-6-10-16(24(26)27)18(13)28-19(17)20(25)22-14-8-2-3-9-15(14)23-11-4-1-5-12-23/h2-3,6-10H,1,4-5,11-12H2,(H,22,25)
InChIKeyAWAHILOSSRQOQD-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.71
Rot. Bonds4

About 3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide

3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 1302365) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID1302365
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCC1)c1sc2c([N+](=O)[O-])cccc2c1Cl
InChIInChI=1S/C20H18ClN3O3S/c21-17-13-7-6-10-16(24(26)27)18(13)28-19(17)20(25)22-14-8-2-3-9-15(14)23-11-4-1-5-12-23/h2-3,6-10H,1,4-5,11-12H2,(H,22,25)
InChIKeyAWAHILOSSRQOQD-UHFFFAOYSA-N
XLogP5.71
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.71
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

4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 28669329
3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide
CID 17098982
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
CID 17274561
5-nitro-N-(2-pyrrolidin-1-ylphenyl)thiophene-3-carboxamide
CID 46486849
3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 95733493
N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 112812517
3-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 4643285
3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358633
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1258046
3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 17099133
4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
CID 28669368
3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 46534358

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide (CID 1302365) is 3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1N1CCCCC1)c1sc2c([N+](=O)[O-])cccc2c1Cl.
What is the InChIKey of 3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is AWAHILOSSRQOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c21-17-13-7-6-10-16(24(26)27)18(13)28-19(17)20(25)22-14-8-2-3-9-15(14)23-11-4-1-5-12-23/h2-3,6-10H,1,4-5,11-12H2,(H,22,25).
What are the key properties of 3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1302365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).