methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate

C10H13NO3S — CID 16759096

IUPACmethyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate
SMILESCOC(=O)NC(CC(C)=O)c1cccs1
InChIInChI=1S/C10H13NO3S/c1-7(12)6-8(11-10(13)14-2)9-4-3-5-15-9/h3-5,8H,6H2,1-2H3,(H,11,13)
InChIKeySGALDTZHNHOFRB-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.12
Rot. Bonds4

About methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate

methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate (PubChem CID 16759096) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate
PubChem CID16759096
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namemethyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate
SMILESCOC(=O)NC(CC(C)=O)c1cccs1
InChIInChI=1S/C10H13NO3S/c1-7(12)6-8(11-10(13)14-2)9-4-3-5-15-9/h3-5,8H,6H2,1-2H3,(H,11,13)
InChIKeySGALDTZHNHOFRB-UHFFFAOYSA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate?
The IUPAC name of methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate (CID 16759096) is methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate.
What is the SMILES notation for methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate?
The canonical SMILES for methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate is COC(=O)NC(CC(C)=O)c1cccs1.
What is the InChIKey of methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate?
The InChIKey is SGALDTZHNHOFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7(12)6-8(11-10(13)14-2)9-4-3-5-15-9/h3-5,8H,6H2,1-2H3,(H,11,13).
What are the key properties of methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate?
methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate has a molecular weight of 227.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-oxo-1-thiophen-2-ylbutyl)carbamate is sourced from PubChem (CID 16759096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).