(2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide

C14H22N2O2S2 — CID 94207941

IUPAC(2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)NCc1sccc1C
InChIInChI=1S/C14H22N2O2S2/c1-4-13(17)16-11(6-7-19-3)14(18)15-9-12-10(2)5-8-20-12/h5,8,11H,4,6-7,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyHQBRJIHRHVCPDO-NSHDSACASA-N
MW314.48 g/mol
LogP2.32
Rot. Bonds8

About (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide

(2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide (PubChem CID 94207941) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide
PubChem CID94207941
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name(2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)NCc1sccc1C
InChIInChI=1S/C14H22N2O2S2/c1-4-13(17)16-11(6-7-19-3)14(18)15-9-12-10(2)5-8-20-12/h5,8,11H,4,6-7,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyHQBRJIHRHVCPDO-NSHDSACASA-N
XLogP2.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide 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

2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid
CID 115186004
5-amino-2-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
CID 104685344
(2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94521564
1-ethyl-N-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 38006616
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
1-(5-methylhexan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 78880733
N-ethyl-2-[(3-methylthiophen-2-yl)methylamino]propanamide
CID 43400102
N-[(3-methylthiophen-2-yl)methyl]-2-pyrazol-1-ylpropanamide
CID 47163720
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94191032
1,1-dimethyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 115579180
(2S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806027

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide?
The IUPAC name of (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide (CID 94207941) is (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide.
What is the SMILES notation for (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide?
The canonical SMILES for (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide is CCC(=O)N[C@@H](CCSC)C(=O)NCc1sccc1C.
What is the InChIKey of (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide?
The InChIKey is HQBRJIHRHVCPDO-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-4-13(17)16-11(6-7-19-3)14(18)15-9-12-10(2)5-8-20-12/h5,8,11H,4,6-7,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide?
(2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide has a molecular weight of 314.48 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide is sourced from PubChem (CID 94207941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).