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

C19H18ClN5O2S — CID 9243315

IUPAC3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H18ClN5O2S/c20-16-13-4-1-2-5-14(13)28-17(16)18(27)23-12-15(26)24-8-10-25(11-9-24)19-21-6-3-7-22-19/h1-7H,8-12H2,(H,23,27)
InChIKeyWQHQMBGPTHTFNB-UHFFFAOYSA-N
MW415.91 g/mol
LogP2.42
Rot. Bonds4

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

3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 9243315) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID9243315
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H18ClN5O2S/c20-16-13-4-1-2-5-14(13)28-17(16)18(27)23-12-15(26)24-8-10-25(11-9-24)19-21-6-3-7-22-19/h1-7H,8-12H2,(H,23,27)
InChIKeyWQHQMBGPTHTFNB-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 9253941
3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 112772309
2-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 8891065
1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529339
5-bromo-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 55833530
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-phenylacetamide
CID 9243504
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55933192
(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116624
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]furan-2-carboxamide
CID 9243267
3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 46426974
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 9243315) is 3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide is O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WQHQMBGPTHTFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c20-16-13-4-1-2-5-14(13)28-17(16)18(27)23-12-15(26)24-8-10-25(11-9-24)19-21-6-3-7-22-19/h1-7H,8-12H2,(H,23,27).
What are the key properties of 3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 415.91 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9243315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).