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

C18H22N2OS — CID 119334898

IUPAC(2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide
SMILESCc1c(NC(=O)[C@@H](N)Cc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H22N2OS/c1-12-14-9-5-6-10-16(14)22-18(12)20-17(21)15(19)11-13-7-3-2-4-8-13/h2-4,7-8,15H,5-6,9-11,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyXZCZQPMJAIGOJZ-HNNXBMFYSA-N
MW314.45 g/mol
LogP3.44
Rot. Bonds4

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

(2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide (PubChem CID 119334898) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide
PubChem CID119334898
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide
SMILESCc1c(NC(=O)[C@@H](N)Cc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H22N2OS/c1-12-14-9-5-6-10-16(14)22-18(12)20-17(21)15(19)11-13-7-3-2-4-8-13/h2-4,7-8,15H,5-6,9-11,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyXZCZQPMJAIGOJZ-HNNXBMFYSA-N
XLogP3.44
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 119803436
(2R)-2-amino-N-(2,3,4,5,6-pentamethylphenyl)-3-phenylpropanamide
CID 124864491
(2S)-2-amino-N-(2-methylphenyl)-3-phenylpropanamide
CID 22691205
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2S)-2-amino-N-(2-hydroxy-3-methylphenyl)-3-phenylpropanamide
CID 79602874
2-amino-N-(3-cyanothiophen-2-yl)-3-phenylpropanamide
CID 61258574
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
(2S)-2-amino-N-(4-hydroxy-2-methylphenyl)-3-phenylpropanamide
CID 78995809
1,2-dimethyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrole-3-carboxamide
CID 170900061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide (CID 119334898) is (2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide is Cc1c(NC(=O)[C@@H](N)Cc2ccccc2)sc2c1CCCC2.
What is the InChIKey of (2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide?
The InChIKey is XZCZQPMJAIGOJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-12-14-9-5-6-10-16(14)22-18(12)20-17(21)15(19)11-13-7-3-2-4-8-13/h2-4,7-8,15H,5-6,9-11,19H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide?
(2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide has a molecular weight of 314.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 119334898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).