[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C25H24N2O7S — CID 55943784

IUPAC[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1ccco1
InChIInChI=1S/C25H24N2O7S/c1-2-32-25(31)22-17(14-20(35-22)16-8-4-3-5-9-16)26-21(28)15-34-24(30)18-10-6-12-27(18)23(29)19-11-7-13-33-19/h3-5,7-9,11,13-14,18H,2,6,10,12,15H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyMQWQTZRPMXBGDJ-SFHVURJKSA-N
MW496.54 g/mol
LogP3.97
Rot. Bonds8

About [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55943784) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55943784
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Name[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1ccco1
InChIInChI=1S/C25H24N2O7S/c1-2-32-25(31)22-17(14-20(35-22)16-8-4-3-5-9-16)26-21(28)15-34-24(30)18-10-6-12-27(18)23(29)19-11-7-13-33-19/h3-5,7-9,11,13-14,18H,2,6,10,12,15H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyMQWQTZRPMXBGDJ-SFHVURJKSA-N
XLogP3.97
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368981
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368689
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368985
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55936791
[2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368916
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944586
ethyl 5-phenyl-3-[[2-[2-[(2-phenylacetyl)amino]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 30195276
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-5-phenylthiophene-2-carboxylate
CID 2654063
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944292
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944359

Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55943784) is [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1ccco1.
What is the InChIKey of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is MQWQTZRPMXBGDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-2-32-25(31)22-17(14-20(35-22)16-8-4-3-5-9-16)26-21(28)15-34-24(30)18-10-6-12-27(18)23(29)19-11-7-13-33-19/h3-5,7-9,11,13-14,18H,2,6,10,12,15H2,1H3,(H,26,28)/t18-/m0/s1.
What are the key properties of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55943784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).