3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide

C20H19ClN4O2S — CID 46426974

IUPAC3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc(N2CCCC2)nc1
InChIInChI=1S/C20H19ClN4O2S/c21-18-14-5-1-2-6-15(14)28-19(18)20(27)23-12-17(26)24-13-7-8-16(22-11-13)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10,12H2,(H,23,27)(H,24,26)
InChIKeyQMRUYGGLAHZHHN-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.92
Rot. Bonds5

About 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 46426974) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID46426974
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc(N2CCCC2)nc1
InChIInChI=1S/C20H19ClN4O2S/c21-18-14-5-1-2-6-15(14)28-19(18)20(27)23-12-17(26)24-13-7-8-16(22-11-13)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10,12H2,(H,23,27)(H,24,26)
InChIKeyQMRUYGGLAHZHHN-UHFFFAOYSA-N
XLogP3.92
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

2-iodo-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]benzamide
CID 30267909
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CID 18144018
N-[2-(4-carbamoyl-3-chloroanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 55641429
3-chloro-N-(5-pyrrolidin-1-yl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 32948486
3-chloro-N-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 17478422
3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9204862
N-[6-(azepan-1-yl)-3-pyridinyl]-2-(cyclohexylamino)acetamide
CID 155391840
N-[6-(azepan-1-yl)-3-pyridinyl]-2-(cycloheptylamino)acetamide
CID 155391842
N-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110503327
cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678938
N-[2-oxo-2-[(6-piperidin-1-yl-3-pyridinyl)amino]ethyl]adamantane-1-carboxamide
CID 46519976
N-[6-(azepan-1-yl)-3-pyridinyl]-3,3-diphenylpropanamide
CID 113015896

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide (CID 46426974) is 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc(N2CCCC2)nc1.
What is the InChIKey of 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QMRUYGGLAHZHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c21-18-14-5-1-2-6-15(14)28-19(18)20(27)23-12-17(26)24-13-7-8-16(22-11-13)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10,12H2,(H,23,27)(H,24,26).
What are the key properties of 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 414.92 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46426974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).