2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

C24H24ClNO6S2 — CID 45280555

IUPAC2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCCS(=O)(=O)C[C@H](O)COc1ccc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)cc1OC
InChIInChI=1S/C24H24ClNO6S2/c1-3-34(29,30)14-19(27)13-32-20-9-8-18(11-21(20)31-2)26-12-16-10-22(33-23(16)24(26)28)15-4-6-17(25)7-5-15/h4-11,19,27H,3,12-14H2,1-2H3/t19-/m1/s1
InChIKeyOIIQWCNCPHXPLX-LJQANCHMSA-N
MW522.04 g/mol
LogP4.41
Rot. Bonds9

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

2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 45280555) has the molecular formula C24H24ClNO6S2 and a molecular weight of 522.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID45280555
Molecular FormulaC24H24ClNO6S2
Molecular Weight522.04 g/mol
Exact Mass521.07
IUPAC Name2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCCS(=O)(=O)C[C@H](O)COc1ccc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)cc1OC
InChIInChI=1S/C24H24ClNO6S2/c1-3-34(29,30)14-19(27)13-32-20-9-8-18(11-21(20)31-2)26-12-16-10-22(33-23(16)24(26)28)15-4-6-17(25)7-5-15/h4-11,19,27H,3,12-14H2,1-2H3/t19-/m1/s1
InChIKeyOIIQWCNCPHXPLX-LJQANCHMSA-N
XLogP4.41
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.04
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(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-(4-chlorophenyl)-5-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 58387713
5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-(4-methylphenyl)-4H-thieno[2,3-c]pyrrol-6-one
CID 58387772
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
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
2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 163957337
[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-(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-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 143973770
[2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate
CID 86629206
6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride
CID 24803249
4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
CID 143980998

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 45280555) is 2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is CCS(=O)(=O)C[C@H](O)COc1ccc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)cc1OC.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is OIIQWCNCPHXPLX-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24ClNO6S2/c1-3-34(29,30)14-19(27)13-32-20-9-8-18(11-21(20)31-2)26-12-16-10-22(33-23(16)24(26)28)15-4-6-17(25)7-5-15/h4-11,19,27H,3,12-14H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 522.04 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 45280555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).