(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride

C17H23ClN2O2S2 — CID 119342004

IUPAC(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1ccc(-c2ccc(CNC(=O)[C@@H](N)CCSC)s2)cc1.Cl
InChIInChI=1S/C17H22N2O2S2.ClH/c1-21-13-5-3-12(4-6-13)16-8-7-14(23-16)11-19-17(20)15(18)9-10-22-2;/h3-8,15H,9-11,18H2,1-2H3,(H,19,20);1H/t15-;/m0./s1
InChIKeyHQEOSIHWRGUHPX-RSAXXLAASA-N
MW386.97 g/mol
LogP3.54
Rot. Bonds8

About (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119342004) has the molecular formula C17H23ClN2O2S2 and a molecular weight of 386.97 g/mol. Its IUPAC name is (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119342004
Molecular FormulaC17H23ClN2O2S2
Molecular Weight386.97 g/mol
Exact Mass386.09
IUPAC Name(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1ccc(-c2ccc(CNC(=O)[C@@H](N)CCSC)s2)cc1.Cl
InChIInChI=1S/C17H22N2O2S2.ClH/c1-21-13-5-3-12(4-6-13)16-8-7-14(23-16)11-19-17(20)15(18)9-10-22-2;/h3-8,15H,9-11,18H2,1-2H3,(H,19,20);1H/t15-;/m0./s1
InChIKeyHQEOSIHWRGUHPX-RSAXXLAASA-N
XLogP3.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.97
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride 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-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]pentanamide
CID 119342011
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119815755
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide
CID 119815756
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
(2S)-2-amino-4-methylsulfanyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119295088
(2S)-2-amino-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 22690032
(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320237
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119331581
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154903506
(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119272313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119342004) is (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride is COc1ccc(-c2ccc(CNC(=O)[C@@H](N)CCSC)s2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is HQEOSIHWRGUHPX-RSAXXLAASA-N. The full InChI is InChI=1S/C17H22N2O2S2.ClH/c1-21-13-5-3-12(4-6-13)16-8-7-14(23-16)11-19-17(20)15(18)9-10-22-2;/h3-8,15H,9-11,18H2,1-2H3,(H,19,20);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 386.97 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119342004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).