1-benzothiophen-4-ylmethylcarbamic acid

C10H9NO2S — CID 70460862

IUPAC1-benzothiophen-4-ylmethylcarbamic acid
SMILESO=C(O)NCc1cccc2sccc12
InChIInChI=1S/C10H9NO2S/c12-10(13)11-6-7-2-1-3-9-8(7)4-5-14-9/h1-5,11H,6H2,(H,12,13)
InChIKeyHZAIUXLKTOYWNE-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.67
Rot. Bonds2

About 1-benzothiophen-4-ylmethylcarbamic acid

1-benzothiophen-4-ylmethylcarbamic acid (PubChem CID 70460862) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-benzothiophen-4-ylmethylcarbamic acid.

Molecular Properties

Compound Name1-benzothiophen-4-ylmethylcarbamic acid
PubChem CID70460862
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name1-benzothiophen-4-ylmethylcarbamic acid
SMILESO=C(O)NCc1cccc2sccc12
InChIInChI=1S/C10H9NO2S/c12-10(13)11-6-7-2-1-3-9-8(7)4-5-14-9/h1-5,11H,6H2,(H,12,13)
InChIKeyHZAIUXLKTOYWNE-UHFFFAOYSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(Benzo[b]thiophen-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 6156965
Urea, (benzo(b)thien-3-ylmethyl)-
CID 212001
3,4-dihydro-1H-benzothiopheno[2,3-c]pyridine-2-carboxylic acid
CID 427082
n-(1-Benzo[b]thiophen-3-yl-ethyl)-formamide
CID 86224378
[(2-Fluorophenyl)-thiophen-2-ylmethyl]carbamic acid
CID 90860633
[(3-Fluorophenyl)-thiophen-3-ylmethyl]carbamic acid
CID 91096527
[(2-Fluorophenyl)-thiophen-3-ylmethyl]carbamic acid
CID 91266835
[(3-Fluorophenyl)-thiophen-2-ylmethyl]carbamic acid
CID 91358283
2-(6-Fluoro-1-benzothiophen-4-yl)ethylcarbamic acid
CID 135380973
2-[7-(Trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid
CID 135381428
2-(4-Fluoro-1-benzothiophen-5-yl)ethylcarbamic acid
CID 135381438
2-(7-Fluoro-1-benzothiophen-5-yl)ethylcarbamic acid
CID 135381549

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-4-ylmethylcarbamic acid?
The IUPAC name of 1-benzothiophen-4-ylmethylcarbamic acid (CID 70460862) is 1-benzothiophen-4-ylmethylcarbamic acid.
What is the SMILES notation for 1-benzothiophen-4-ylmethylcarbamic acid?
The canonical SMILES for 1-benzothiophen-4-ylmethylcarbamic acid is O=C(O)NCc1cccc2sccc12.
What is the InChIKey of 1-benzothiophen-4-ylmethylcarbamic acid?
The InChIKey is HZAIUXLKTOYWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c12-10(13)11-6-7-2-1-3-9-8(7)4-5-14-9/h1-5,11H,6H2,(H,12,13).
What are the key properties of 1-benzothiophen-4-ylmethylcarbamic acid?
1-benzothiophen-4-ylmethylcarbamic acid has a molecular weight of 207.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-4-ylmethylcarbamic acid is sourced from PubChem (CID 70460862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).