2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

C25H24ClNO4S — CID 163957337

IUPAC2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1C1(C)C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C25H24ClNO4S/c1-25(11-19(28)20(29)12-25)18-8-7-17(10-21(18)31-2)27-13-15-9-22(32-23(15)24(27)30)14-3-5-16(26)6-4-14/h3-10,19-20,28-29H,11-13H2,1-2H3/t19-,20-/m1/s1
InChIKeySENJCNFQKDOULL-WOJBJXKFSA-N
MW469.99 g/mol
LogP5.01
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 163957337) has the molecular formula C25H24ClNO4S and a molecular weight of 469.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID163957337
Molecular FormulaC25H24ClNO4S
Molecular Weight469.99 g/mol
Exact Mass469.11
IUPAC Name2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1C1(C)C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C25H24ClNO4S/c1-25(11-19(28)20(29)12-25)18-8-7-17(10-21(18)31-2)27-13-15-9-22(32-23(15)24(27)30)14-3-5-16(26)6-4-14/h3-10,19-20,28-29H,11-13H2,1-2H3/t19-,20-/m1/s1
InChIKeySENJCNFQKDOULL-WOJBJXKFSA-N
XLogP5.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-5-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 58387713
2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45280555
5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-(4-methylphenyl)-4H-thieno[2,3-c]pyrrol-6-one
CID 58387772
chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
CID 143973800
[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate
CID 45280048
2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 143973814
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
[(2S)-1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] (2S)-2-(chloroamino)-3-methylbutanoate
CID 88910191
2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 143973770
2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 163677993
2-(4-chlorophenyl)-5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4H-thieno[2,3-c]pyrrol-6-one
CID 75110165
[2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate
CID 86629206

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 163957337) is 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1C1(C)C[C@@H](O)[C@H](O)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is SENJCNFQKDOULL-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H24ClNO4S/c1-25(11-19(28)20(29)12-25)18-8-7-17(10-21(18)31-2)27-13-15-9-22(32-23(15)24(27)30)14-3-5-16(26)6-4-14/h3-10,19-20,28-29H,11-13H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 469.99 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 163957337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).