methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate

C14H20INO2S — CID 82687058

IUPACmethyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC1CCCc2sc(I)cc21)C(C)C
InChIInChI=1S/C14H20INO2S/c1-8(2)13(14(17)18-3)16-10-5-4-6-11-9(10)7-12(15)19-11/h7-8,10,13,16H,4-6H2,1-3H3/t10?,13-/m0/s1
InChIKeyYOPRPLJSXAFBHB-HQVZTVAUSA-N
MW393.29 g/mol
LogP3.52
Rot. Bonds4

About methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate (PubChem CID 82687058) has the molecular formula C14H20INO2S and a molecular weight of 393.29 g/mol. Its IUPAC name is methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate
PubChem CID82687058
Molecular FormulaC14H20INO2S
Molecular Weight393.29 g/mol
Exact Mass393.03
IUPAC Namemethyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC1CCCc2sc(I)cc21)C(C)C
InChIInChI=1S/C14H20INO2S/c1-8(2)13(14(17)18-3)16-10-5-4-6-11-9(10)7-12(15)19-11/h7-8,10,13,16H,4-6H2,1-3H3/t10?,13-/m0/s1
InChIKeyYOPRPLJSXAFBHB-HQVZTVAUSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate (CID 82687058) is methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC1CCCc2sc(I)cc21)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate?
The InChIKey is YOPRPLJSXAFBHB-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H20INO2S/c1-8(2)13(14(17)18-3)16-10-5-4-6-11-9(10)7-12(15)19-11/h7-8,10,13,16H,4-6H2,1-3H3/t10?,13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate has a molecular weight of 393.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 82687058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).