[(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

C29H32Cl2N2O7S2 — CID 88910191

IUPAC[(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
SMILESCCS(=O)(=O)C[C@H](COc1ccc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)cc1OC)OC(=O)[C@@H](NCl)C(C)C
InChIInChI=1S/C29H32Cl2N2O7S2/c1-5-42(36,37)16-22(40-29(35)26(32-31)17(2)3)15-39-23-11-10-21(13-24(23)38-4)33-14-19-12-25(41-27(19)28(33)34)18-6-8-20(30)9-7-18/h6-13,17,22,26,32H,5,14-16H2,1-4H3/t22-,26-/m0/s1
InChIKeyGFHIKPFBFQTOKW-NVQXNPDNSA-N
MW655.62 g/mol
LogP5.73
Rot. Bonds13

About [(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

[(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 (PubChem CID 88910191) has the molecular formula C29H32Cl2N2O7S2 and a molecular weight of 655.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88910191
Molecular FormulaC29H32Cl2N2O7S2
Molecular Weight655.62 g/mol
Exact Mass654.10
IUPAC Name[(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
SMILESCCS(=O)(=O)C[C@H](COc1ccc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)cc1OC)OC(=O)[C@@H](NCl)C(C)C
InChIInChI=1S/C29H32Cl2N2O7S2/c1-5-42(36,37)16-22(40-29(35)26(32-31)17(2)3)15-39-23-11-10-21(13-24(23)38-4)33-14-19-12-25(41-27(19)28(33)34)18-6-8-20(30)9-7-18/h6-13,17,22,26,32H,5,14-16H2,1-4H3/t22-,26-/m0/s1
InChIKeyGFHIKPFBFQTOKW-NVQXNPDNSA-N
XLogP5.73
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.62
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 44528974
Ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 165130323
2-(2-Methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 171727923
2-Methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 171727932
Ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 177379016
[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate;hydrochloride
CID 45280047
[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-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 58387713
[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(methylamino)acetate
CID 68251740
5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71162479
2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 88908757
[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate
CID 89330831

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCS(=O)(=O)C[C@H](COc1ccc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)cc1OC)OC(=O)[C@@H](NCl)C(C)C.
What is the InChIKey of [(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?
The InChIKey is GFHIKPFBFQTOKW-NVQXNPDNSA-N. The full InChI is InChI=1S/C29H32Cl2N2O7S2/c1-5-42(36,37)16-22(40-29(35)26(32-31)17(2)3)15-39-23-11-10-21(13-24(23)38-4)33-14-19-12-25(41-27(19)28(33)34)18-6-8-20(30)9-7-18/h6-13,17,22,26,32H,5,14-16H2,1-4H3/t22-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 655.62 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88910191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).