[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C25H28N2O6S — CID 26918293

IUPAC[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1
InChIInChI=1S/C25H28N2O6S/c1-4-32-25(31)22-18(16-8-9-16)13-34-23(22)26-20(28)12-33-24(30)17-10-21(29)27(11-17)19-7-5-6-14(2)15(19)3/h5-7,13,16-17H,4,8-12H2,1-3H3,(H,26,28)/t17-/m0/s1
InChIKeyHIIZYMVLOJDINX-KRWDZBQOSA-N
MW484.57 g/mol
LogP3.95
Rot. Bonds8

About [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 26918293) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID26918293
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1
InChIInChI=1S/C25H28N2O6S/c1-4-32-25(31)22-18(16-8-9-16)13-34-23(22)26-20(28)12-33-24(30)17-10-21(29)27(11-17)19-7-5-6-14(2)15(19)3/h5-7,13,16-17H,4,8-12H2,1-3H3,(H,26,28)/t17-/m0/s1
InChIKeyHIIZYMVLOJDINX-KRWDZBQOSA-N
XLogP3.95
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110841
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830381
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411502
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824461
[2-(ethylcarbamoylamino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824462
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806009
[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41138532
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806022
ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 55425930
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824350
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806010
[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557892

Frequently Asked Questions

What is the IUPAC name of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 26918293) is [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1.
What is the InChIKey of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HIIZYMVLOJDINX-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-4-32-25(31)22-18(16-8-9-16)13-34-23(22)26-20(28)12-33-24(30)17-10-21(29)27(11-17)19-7-5-6-14(2)15(19)3/h5-7,13,16-17H,4,8-12H2,1-3H3,(H,26,28)/t17-/m0/s1.
What are the key properties of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 26918293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).