2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one

C22H20ClN3OS — CID 163677993

IUPAC2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESC[C@@H]1CCN(c2ccc(N3Cc4cc(-c5ccc(Cl)cc5)sc4C3=O)cn2)C1
InChIInChI=1S/C22H20ClN3OS/c1-14-8-9-25(12-14)20-7-6-18(11-24-20)26-13-16-10-19(28-21(16)22(26)27)15-2-4-17(23)5-3-15/h2-7,10-11,14H,8-9,12-13H2,1H3/t14-/m1/s1
InChIKeyJIJIXNZHJNBXJQ-CQSZACIVSA-N
MW409.94 g/mol
LogP5.47
Rot. Bonds3

About 2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one

2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 163677993) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID163677993
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESC[C@@H]1CCN(c2ccc(N3Cc4cc(-c5ccc(Cl)cc5)sc4C3=O)cn2)C1
InChIInChI=1S/C22H20ClN3OS/c1-14-8-9-25(12-14)20-7-6-18(11-24-20)26-13-16-10-19(28-21(16)22(26)27)15-2-4-17(23)5-3-15/h2-7,10-11,14H,8-9,12-13H2,1H3/t14-/m1/s1
InChIKeyJIJIXNZHJNBXJQ-CQSZACIVSA-N
XLogP5.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-6-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one
CID 66673532
2-(4-chlorophenyl)-6-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one
CID 24758106
2-(4-chlorophenyl)-5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4H-thieno[2,3-c]pyrrol-6-one
CID 75110165
6-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one
CID 24759568
2-(4-chlorophenyl)-6-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride
CID 24759455
5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 46189674
2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 163957337
N-[1-[5-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide
CID 46188778
2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45280610
2-(4-chlorophenyl)-5-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;hydrochloride
CID 46189308
5-chloro-2-(3,4-dimethylpiperidin-1-yl)pyridine
CID 115871255
5-bromo-2-(3-methylpyrrolidin-1-yl)pyridine
CID 61374335

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 163677993) is 2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one is C[C@@H]1CCN(c2ccc(N3Cc4cc(-c5ccc(Cl)cc5)sc4C3=O)cn2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is JIJIXNZHJNBXJQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-14-8-9-25(12-14)20-7-6-18(11-24-20)26-13-16-10-19(28-21(16)22(26)27)15-2-4-17(23)5-3-15/h2-7,10-11,14H,8-9,12-13H2,1H3/t14-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 409.94 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 163677993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).