ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate

C18H22N2O3S2 — CID 31900636

IUPACethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCC[C@H]2c2cccs2)sc(C)c1C
InChIInChI=1S/C18H22N2O3S2/c1-4-23-17(21)15-11(2)12(3)25-16(15)19-18(22)20-9-5-7-13(20)14-8-6-10-24-14/h6,8,10,13H,4-5,7,9H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyQHXBUPFHBAAHFC-ZDUSSCGKSA-N
MW378.52 g/mol
LogP4.97
Rot. Bonds4

About ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 31900636) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate
PubChem CID31900636
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Nameethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCC[C@H]2c2cccs2)sc(C)c1C
InChIInChI=1S/C18H22N2O3S2/c1-4-23-17(21)15-11(2)12(3)25-16(15)19-18(22)20-9-5-7-13(20)14-8-6-10-24-14/h6,8,10,13H,4-5,7,9H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyQHXBUPFHBAAHFC-ZDUSSCGKSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022
ethyl 2-[[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43060089
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445883
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92500053
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 42885610
ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 31899538
ethyl 2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9446725
(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503073
ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 22586941

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate (CID 31900636) is ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N2CCC[C@H]2c2cccs2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is QHXBUPFHBAAHFC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-4-23-17(21)15-11(2)12(3)25-16(15)19-18(22)20-9-5-7-13(20)14-8-6-10-24-14/h6,8,10,13H,4-5,7,9H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 31900636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).