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

C16H23N3O2S — CID 56718106

IUPAC(2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1scc2c1CCCC2
InChIInChI=1S/C16H23N3O2S/c1-2-18-15(20)13-7-11(17)8-19(13)16(21)14-12-6-4-3-5-10(12)9-22-14/h9,11,13H,2-8,17H2,1H3,(H,18,20)/t11-,13+/m1/s1
InChIKeyHKJIXDUXFZGQPB-YPMHNXCESA-N
MW321.45 g/mol
LogP1.30
Rot. Bonds3

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

(2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 56718106) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide
PubChem CID56718106
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1scc2c1CCCC2
InChIInChI=1S/C16H23N3O2S/c1-2-18-15(20)13-7-11(17)8-19(13)16(21)14-12-6-4-3-5-10(12)9-22-14/h9,11,13H,2-8,17H2,1H3,(H,18,20)/t11-,13+/m1/s1
InChIKeyHKJIXDUXFZGQPB-YPMHNXCESA-N
XLogP1.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide (CID 56718106) is (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1scc2c1CCCC2.
What is the InChIKey of (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is HKJIXDUXFZGQPB-YPMHNXCESA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-2-18-15(20)13-7-11(17)8-19(13)16(21)14-12-6-4-3-5-10(12)9-22-14/h9,11,13H,2-8,17H2,1H3,(H,18,20)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56718106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).