2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate

C16H19BrO2S — CID 69334261

IUPAC2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate
SMILESCc1c(CCC(=O)OCC(C)C)sc2ccc(Br)cc12
InChIInChI=1S/C16H19BrO2S/c1-10(2)9-19-16(18)7-6-14-11(3)13-8-12(17)4-5-15(13)20-14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyYJIHTPPSXNVCTQ-UHFFFAOYSA-N
MW355.30 g/mol
LogP5.10
Rot. Bonds5

About 2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate

2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate (PubChem CID 69334261) has the molecular formula C16H19BrO2S and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate
PubChem CID69334261
Molecular FormulaC16H19BrO2S
Molecular Weight355.30 g/mol
Exact Mass354.03
IUPAC Name2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate
SMILESCc1c(CCC(=O)OCC(C)C)sc2ccc(Br)cc12
InChIInChI=1S/C16H19BrO2S/c1-10(2)9-19-16(18)7-6-14-11(3)13-8-12(17)4-5-15(13)20-14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyYJIHTPPSXNVCTQ-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.30
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate?
The IUPAC name of 2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate (CID 69334261) is 2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate.
What is the SMILES notation for 2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate?
The canonical SMILES for 2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate is Cc1c(CCC(=O)OCC(C)C)sc2ccc(Br)cc12.
What is the InChIKey of 2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate?
The InChIKey is YJIHTPPSXNVCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2S/c1-10(2)9-19-16(18)7-6-14-11(3)13-8-12(17)4-5-15(13)20-14/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate?
2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate has a molecular weight of 355.30 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate is sourced from PubChem (CID 69334261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).