methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate

C13H13NO2S — CID 11680360

IUPACmethyl N-[(4-phenylthiophen-2-yl)methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C13H13NO2S/c1-16-13(15)14-8-12-7-11(9-17-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,14,15)
InChIKeyJGHLOOOJHVEGTD-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.27
Rot. Bonds3

About methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate

methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate (PubChem CID 11680360) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-phenylthiophen-2-yl)methyl]carbamate
PubChem CID11680360
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Namemethyl N-[(4-phenylthiophen-2-yl)methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C13H13NO2S/c1-16-13(15)14-8-12-7-11(9-17-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,14,15)
InChIKeyJGHLOOOJHVEGTD-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate?
The IUPAC name of methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate (CID 11680360) is methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate?
The canonical SMILES for methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate is COC(=O)NCc1cc(-c2ccccc2)cs1.
What is the InChIKey of methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate?
The InChIKey is JGHLOOOJHVEGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-16-13(15)14-8-12-7-11(9-17-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,14,15).
What are the key properties of methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate?
methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate has a molecular weight of 247.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-phenylthiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 11680360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).