methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H27N3O4S — CID 92894385

IUPACmethyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCc1onc(C)c1[C@@H]1CCCN1C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C21H27N3O4S/c1-4-15-17(12(2)23-28-15)14-9-7-11-24(14)21(26)22-19-18(20(25)27-3)13-8-5-6-10-16(13)29-19/h14H,4-11H2,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyRLDHFJRQCCUIBP-AWEZNQCLSA-N
MW417.53 g/mol
LogP4.64
Rot. Bonds4

About methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92894385) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92894385
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Namemethyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCc1onc(C)c1[C@@H]1CCCN1C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C21H27N3O4S/c1-4-15-17(12(2)23-28-15)14-9-7-11-24(14)21(26)22-19-18(20(25)27-3)13-8-5-6-10-16(13)29-19/h14H,4-11H2,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyRLDHFJRQCCUIBP-AWEZNQCLSA-N
XLogP4.64
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92500053
methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 50747182
methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]acetate
CID 92894383
(2R)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 92894338
(2R)-N-(3-chloro-4-methylphenyl)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92894316
ethyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]acetate
CID 92894354
(2R)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 92894306
N-(2,5-dimethoxyphenyl)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 47001829
methyl 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17173104
methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5155336
(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 92878286
1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122087759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92894385) is methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCc1onc(C)c1[C@@H]1CCCN1C(=O)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RLDHFJRQCCUIBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-4-15-17(12(2)23-28-15)14-9-7-11-24(14)21(26)22-19-18(20(25)27-3)13-8-5-6-10-16(13)29-19/h14H,4-11H2,1-3H3,(H,22,26)/t14-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92894385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).