(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide

C17H20N2O3S — CID 100635966

IUPAC(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc2sc(C(=O)N3CC[C@](C)(C(N)=O)C3)c(C)c2c1
InChIInChI=1S/C17H20N2O3S/c1-10-12-8-11(22-3)4-5-13(12)23-14(10)15(20)19-7-6-17(2,9-19)16(18)21/h4-5,8H,6-7,9H2,1-3H3,(H2,18,21)/t17-/m0/s1
InChIKeyKDGRYLKVHNXPCR-KRWDZBQOSA-N
MW332.43 g/mol
LogP2.56
Rot. Bonds3

About (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide

(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 100635966) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID100635966
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc2sc(C(=O)N3CC[C@](C)(C(N)=O)C3)c(C)c2c1
InChIInChI=1S/C17H20N2O3S/c1-10-12-8-11(22-3)4-5-13(12)23-14(10)15(20)19-7-6-17(2,9-19)16(18)21/h4-5,8H,6-7,9H2,1-3H3,(H2,18,21)/t17-/m0/s1
InChIKeyKDGRYLKVHNXPCR-KRWDZBQOSA-N
XLogP2.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide (CID 100635966) is (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide is COc1ccc2sc(C(=O)N3CC[C@](C)(C(N)=O)C3)c(C)c2c1.
What is the InChIKey of (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is KDGRYLKVHNXPCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-10-12-8-11(22-3)4-5-13(12)23-14(10)15(20)19-7-6-17(2,9-19)16(18)21/h4-5,8H,6-7,9H2,1-3H3,(H2,18,21)/t17-/m0/s1.
What are the key properties of (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide?
(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 100635966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).