(2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide

C15H21N3OS2 — CID 61258589

IUPAC(2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C15H21N3OS2/c1-9-3-4-10-11(8-16)15(21-13(10)7-9)18-14(19)12(17)5-6-20-2/h9,12H,3-7,17H2,1-2H3,(H,18,19)/t9?,12-/m0/s1
InChIKeyUDOFRXLZJGLKEB-ACGXKRRESA-N
MW323.49 g/mol
LogP2.76
Rot. Bonds5

About (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide (PubChem CID 61258589) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide
PubChem CID61258589
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC Name(2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C15H21N3OS2/c1-9-3-4-10-11(8-16)15(21-13(10)7-9)18-14(19)12(17)5-6-20-2/h9,12H,3-7,17H2,1-2H3,(H,18,19)/t9?,12-/m0/s1
InChIKeyUDOFRXLZJGLKEB-ACGXKRRESA-N
XLogP2.76
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
CID 61266643
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
1-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxamide
CID 65465141
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848117
2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpentanamide
CID 61258227
3-(aminomethyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 81084185
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide (CID 61258589) is (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1sc2c(c1C#N)CCC(C)C2.
What is the InChIKey of (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is UDOFRXLZJGLKEB-ACGXKRRESA-N. The full InChI is InChI=1S/C15H21N3OS2/c1-9-3-4-10-11(8-16)15(21-13(10)7-9)18-14(19)12(17)5-6-20-2/h9,12H,3-7,17H2,1-2H3,(H,18,19)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 323.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61258589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).