(2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide

C15H21N3O2S — CID 56710422

IUPAC(2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H21N3O2S/c1-17-14(19)12-6-9(16)7-18(12)15(20)11-8-21-13-5-3-2-4-10(11)13/h8-9,12H,2-7,16H2,1H3,(H,17,19)/t9-,12-/m0/s1
InChIKeyJQIQCIBJRMOXEA-CABZTGNLSA-N
MW307.42 g/mol
LogP0.91
Rot. Bonds2

About (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide

(2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 56710422) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID56710422
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H21N3O2S/c1-17-14(19)12-6-9(16)7-18(12)15(20)11-8-21-13-5-3-2-4-10(11)13/h8-9,12H,2-7,16H2,1H3,(H,17,19)/t9-,12-/m0/s1
InChIKeyJQIQCIBJRMOXEA-CABZTGNLSA-N
XLogP0.91
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide 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

(2S,4S)-4-amino-N-methyl-1-(4-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxamide
CID 56720955
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119490114
(2S,4R)-4-amino-1-[2,4-bis(trifluoromethyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
CID 56748375
[3-(methylaminomethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119396521
(2,6-dimethylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 6618957
(2S,4S)-4-amino-N-methyl-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
CID 56707392
(2S,4S)-4-amino-N-methyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
CID 56707644
(2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 56702860
(2S,4R)-4-amino-1-(5-methyl-4-phenylthiophene-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56713782
4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720472
methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 97310711
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107069526

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide (CID 56710422) is (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1csc2c1CCCC2.
What is the InChIKey of (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is JQIQCIBJRMOXEA-CABZTGNLSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-17-14(19)12-6-9(16)7-18(12)15(20)11-8-21-13-5-3-2-4-10(11)13/h8-9,12H,2-7,16H2,1H3,(H,17,19)/t9-,12-/m0/s1.
What are the key properties of (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56710422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).