ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate

C27H32ClFN4O8S2 — CID 70662478

IUPACethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2OC)C1
InChIInChI=1S/C27H32ClFN4O8S2/c1-3-41-27(37)16-9-11-32(15-16)26(36)18(14-30-25(35)20-7-8-22(28)42-20)31-43(38,39)21-13-17(29)12-19(24(21)40-2)33-10-5-4-6-23(33)34/h7-8,12-13,16,18,31H,3-6,9-11,14-15H2,1-2H3,(H,30,35)
InChIKeyWZLONAPOBVQLLC-UHFFFAOYSA-N
MW659.16 g/mol
LogP2.55
Rot. Bonds11

About ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate

ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate (PubChem CID 70662478) has the molecular formula C27H32ClFN4O8S2 and a molecular weight of 659.16 g/mol. Its IUPAC name is ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate
PubChem CID70662478
Molecular FormulaC27H32ClFN4O8S2
Molecular Weight659.16 g/mol
Exact Mass658.13
IUPAC Nameethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2OC)C1
InChIInChI=1S/C27H32ClFN4O8S2/c1-3-41-27(37)16-9-11-32(15-16)26(36)18(14-30-25(35)20-7-8-22(28)42-20)31-43(38,39)21-13-17(29)12-19(24(21)40-2)33-10-5-4-6-23(33)34/h7-8,12-13,16,18,31H,3-6,9-11,14-15H2,1-2H3,(H,30,35)
InChIKeyWZLONAPOBVQLLC-UHFFFAOYSA-N
XLogP2.55
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.16
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate
CID 70662312
ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate
CID 70662486
N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66911187
5-chloro-N-[2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide;hydrochloride
CID 77233478
N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662384
(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid
CID 67155325
methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate
CID 67155528
N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662508
tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate
CID 77233525
ethyl 1-[2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-3-carboxylate
CID 42701581
ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
CID 29206229
ethyl 1-[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30143541

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate (CID 70662478) is ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2OC)C1.
What is the InChIKey of ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate?
The InChIKey is WZLONAPOBVQLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O8S2/c1-3-41-27(37)16-9-11-32(15-16)26(36)18(14-30-25(35)20-7-8-22(28)42-20)31-43(38,39)21-13-17(29)12-19(24(21)40-2)33-10-5-4-6-23(33)34/h7-8,12-13,16,18,31H,3-6,9-11,14-15H2,1-2H3,(H,30,35).
What are the key properties of ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate?
ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate has a molecular weight of 659.16 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 70662478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).