methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate

C16H17NO3S — CID 43410173

IUPACmethyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1C
InChIInChI=1S/C16H17NO3S/c1-10-11-6-3-4-8-13(11)21-14(10)15(18)17-9-5-7-12(17)16(19)20-2/h3-4,6,8,12H,5,7,9H2,1-2H3
InChIKeyPECFAMTVVDYORG-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.99
Rot. Bonds2

About methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate

methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 43410173) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID43410173
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1C
InChIInChI=1S/C16H17NO3S/c1-10-11-6-3-4-8-13(11)21-14(10)15(18)17-9-5-7-12(17)16(19)20-2/h3-4,6,8,12H,5,7,9H2,1-2H3
InChIKeyPECFAMTVVDYORG-UHFFFAOYSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
(3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24670295
(3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 52513236
methyl 1-(3-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80640905
(3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513715
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl 1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410192
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 95139926

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 43410173) is methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1sc2ccccc2c1C.
What is the InChIKey of methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is PECFAMTVVDYORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-11-6-3-4-8-13(11)21-14(10)15(18)17-9-5-7-12(17)16(19)20-2/h3-4,6,8,12H,5,7,9H2,1-2H3.
What are the key properties of methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 43410173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).