methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate

C14H21NO2S — CID 55122001

IUPACmethyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
SMILESCOC(=O)[C@@H](NC1CCCc2sccc21)C(C)C
InChIInChI=1S/C14H21NO2S/c1-9(2)13(14(16)17-3)15-11-5-4-6-12-10(11)7-8-18-12/h7-9,11,13,15H,4-6H2,1-3H3/t11?,13-/m0/s1
InChIKeyOPBYATZRNCCNTF-YUZLPWPTSA-N
MW267.39 g/mol
LogP2.91
Rot. Bonds4

About methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate

methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate (PubChem CID 55122001) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
PubChem CID55122001
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
SMILESCOC(=O)[C@@H](NC1CCCc2sccc21)C(C)C
InChIInChI=1S/C14H21NO2S/c1-9(2)13(14(16)17-3)15-11-5-4-6-12-10(11)7-8-18-12/h7-9,11,13,15H,4-6H2,1-3H3/t11?,13-/m0/s1
InChIKeyOPBYATZRNCCNTF-YUZLPWPTSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate (CID 55122001) is methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate is COC(=O)[C@@H](NC1CCCc2sccc21)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate?
The InChIKey is OPBYATZRNCCNTF-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-9(2)13(14(16)17-3)15-11-5-4-6-12-10(11)7-8-18-12/h7-9,11,13,15H,4-6H2,1-3H3/t11?,13-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate?
methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate has a molecular weight of 267.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate is sourced from PubChem (CID 55122001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).