(2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide

C17H24N2O2S — CID 138756789

IUPAC(2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H](CO)Cc1csc2ccccc12)C(C)C
InChIInChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1
InChIKeyJVLQZVOPXODEAB-BBRMVZONSA-N
MW320.46 g/mol
LogP2.16
Rot. Bonds7

About (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 138756789) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide
PubChem CID138756789
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H](CO)Cc1csc2ccccc12)C(C)C
InChIInChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1
InChIKeyJVLQZVOPXODEAB-BBRMVZONSA-N
XLogP2.16
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide 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 (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 138756789) is (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@H](CO)Cc1csc2ccccc12)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is JVLQZVOPXODEAB-BBRMVZONSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide?
(2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 320.46 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 138756789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).