3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

C20H20ClN4O2S+ — CID 9253941

IUPAC3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2cc[nH+]cc2)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H19ClN4O2S/c21-18-15-3-1-2-4-16(15)28-19(18)20(27)23-13-17(26)25-11-9-24(10-12-25)14-5-7-22-8-6-14/h1-8H,9-13H2,(H,23,27)/p+1
InChIKeyDBHXSYSJQVQQLZ-UHFFFAOYSA-O
MW415.93 g/mol
LogP2.45
Rot. Bonds4

About 3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 9253941) has the molecular formula C20H20ClN4O2S+ and a molecular weight of 415.93 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID9253941
Molecular FormulaC20H20ClN4O2S+
Molecular Weight415.93 g/mol
Exact Mass415.10
IUPAC Name3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2cc[nH+]cc2)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H19ClN4O2S/c21-18-15-3-1-2-4-16(15)28-19(18)20(27)23-13-17(26)25-11-9-24(10-12-25)14-5-7-22-8-6-14/h1-8H,9-13H2,(H,23,27)/p+1
InChIKeyDBHXSYSJQVQQLZ-UHFFFAOYSA-O
XLogP2.45
TPSA66.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 9243315
3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 112772309
N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 9254175
1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529339
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17117860
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17273895
(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116624
4-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide
CID 9255618
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 9253941) is 3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide is O=C(NCC(=O)N1CCN(c2cc[nH+]cc2)CC1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DBHXSYSJQVQQLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN4O2S/c21-18-15-3-1-2-4-16(15)28-19(18)20(27)23-13-17(26)25-11-9-24(10-12-25)14-5-7-22-8-6-14/h1-8H,9-13H2,(H,23,27)/p+1.
What are the key properties of 3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 415.93 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9253941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).