[2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate

C27H22ClFN4O8S3 — CID 87981135

IUPAC[2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate
SMILESNC(=O)C(OC=O)N([C@H]1CCN(c2ccc(-c3ccccc3S(N)(=O)=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C27H22ClFN4O8S3/c28-17-7-5-16-12-24(42-22(16)13-17)44(39,40)33(27(25(30)35)41-14-34)21-9-10-32(26(21)36)20-8-6-15(11-19(20)29)18-3-1-2-4-23(18)43(31,37)38/h1-8,11-14,21,27H,9-10H2,(H2,30,35)(H2,31,37,38)/t21-,27?/m0/s1
InChIKeyKCTOZWZAFMRXIW-LWAJAQLZSA-N
MW681.15 g/mol
LogP2.79
Rot. Bonds10

About [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate

[2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate (PubChem CID 87981135) has the molecular formula C27H22ClFN4O8S3 and a molecular weight of 681.15 g/mol. Its IUPAC name is [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate.

Molecular Properties

Compound Name[2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate
PubChem CID87981135
Molecular FormulaC27H22ClFN4O8S3
Molecular Weight681.15 g/mol
Exact Mass680.03
IUPAC Name[2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate
SMILESNC(=O)C(OC=O)N([C@H]1CCN(c2ccc(-c3ccccc3S(N)(=O)=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C27H22ClFN4O8S3/c28-17-7-5-16-12-24(42-22(16)13-17)44(39,40)33(27(25(30)35)41-14-34)21-9-10-32(26(21)36)20-8-6-15(11-19(20)29)18-3-1-2-4-23(18)43(31,37)38/h1-8,11-14,21,27H,9-10H2,(H2,30,35)(H2,31,37,38)/t21-,27?/m0/s1
InChIKeyKCTOZWZAFMRXIW-LWAJAQLZSA-N
XLogP2.79
TPSA187.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.15
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate
CID 10290214
N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide
CID 87981640
2-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 22313503
2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide
CID 10197193
6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 11376511
methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate
CID 11168514
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177
2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 90994620
6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 11950604
1-N-(3,4-difluorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21025983
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-4-methoxybenzamide
CID 22313526
3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 18936125

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate?
The IUPAC name of [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate (CID 87981135) is [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate.
What is the SMILES notation for [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate?
The canonical SMILES for [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate is NC(=O)C(OC=O)N([C@H]1CCN(c2ccc(-c3ccccc3S(N)(=O)=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate?
The InChIKey is KCTOZWZAFMRXIW-LWAJAQLZSA-N. The full InChI is InChI=1S/C27H22ClFN4O8S3/c28-17-7-5-16-12-24(42-22(16)13-17)44(39,40)33(27(25(30)35)41-14-34)21-9-10-32(26(21)36)20-8-6-15(11-19(20)29)18-3-1-2-4-23(18)43(31,37)38/h1-8,11-14,21,27H,9-10H2,(H2,30,35)(H2,31,37,38)/t21-,27?/m0/s1.
What are the key properties of [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate?
[2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate has a molecular weight of 681.15 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl] formate is sourced from PubChem (CID 87981135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).