methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate

C16H17NO3S — CID 168694189

IUPACmethyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCc2cc3ccccc3s2)C1
InChIInChI=1S/C16H17NO3S/c1-20-16(19)12-9-15(18)17(10-12)7-6-13-8-11-4-2-3-5-14(11)21-13/h2-5,8,12H,6-7,9-10H2,1H3
InChIKeyJCVTXZLJKSLHID-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.47
Rot. Bonds4

About methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694189) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168694189
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCc2cc3ccccc3s2)C1
InChIInChI=1S/C16H17NO3S/c1-20-16(19)12-9-15(18)17(10-12)7-6-13-8-11-4-2-3-5-14(11)21-13/h2-5,8,12H,6-7,9-10H2,1H3
InChIKeyJCVTXZLJKSLHID-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225
methyl 5-oxo-1-(2-quinolin-3-ylethyl)pyrrolidine-3-carboxylate
CID 168694192
methyl 1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxylate
CID 168694190
methyl 1-[2-(1H-indol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694187
methyl 1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693497
methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693910
methyl 5-oxo-1-(2-quinolin-6-ylethyl)pyrrolidine-3-carboxylate
CID 168694195
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211
(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 55337985
methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694167
methyl 1-[2-(4-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693454
methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
CID 6932471

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 168694189) is methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCc2cc3ccccc3s2)C1.
What is the InChIKey of methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JCVTXZLJKSLHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-16(19)12-9-15(18)17(10-12)7-6-13-8-11-4-2-3-5-14(11)21-13/h2-5,8,12H,6-7,9-10H2,1H3.
What are the key properties of methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).