2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid

C12H13NO2S — CID 22491684

IUPAC2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid
SMILESCc1sc2ccccc2c1CCNC(=O)O
InChIInChI=1S/C12H13NO2S/c1-8-9(6-7-13-12(14)15)10-4-2-3-5-11(10)16-8/h2-5,13H,6-7H2,1H3,(H,14,15)
InChIKeyDEPHWSUYEGPTOP-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.02
Rot. Bonds3

About 2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid

2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid (PubChem CID 22491684) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid.

Molecular Properties

Compound Name2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid
PubChem CID22491684
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid
SMILESCc1sc2ccccc2c1CCNC(=O)O
InChIInChI=1S/C12H13NO2S/c1-8-9(6-7-13-12(14)15)10-4-2-3-5-11(10)16-8/h2-5,13H,6-7H2,1H3,(H,14,15)
InChIKeyDEPHWSUYEGPTOP-UHFFFAOYSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid?
The IUPAC name of 2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid (CID 22491684) is 2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid.
What is the SMILES notation for 2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid?
The canonical SMILES for 2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid is Cc1sc2ccccc2c1CCNC(=O)O.
What is the InChIKey of 2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid?
The InChIKey is DEPHWSUYEGPTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-9(6-7-13-12(14)15)10-4-2-3-5-11(10)16-8/h2-5,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid?
2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid has a molecular weight of 235.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-benzothiophen-3-yl)ethylcarbamic acid is sourced from PubChem (CID 22491684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).