[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid

C15H13F2NO3S — CID 142161132

IUPAC[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid
SMILESO=C(O)NC(CCC(=O)c1c(F)cccc1F)c1cccs1
InChIInChI=1S/C15H13F2NO3S/c16-9-3-1-4-10(17)14(9)12(19)7-6-11(18-15(20)21)13-5-2-8-22-13/h1-5,8,11,18H,6-7H2,(H,20,21)
InChIKeyWTDZBHPFDGTLGI-UHFFFAOYSA-N
MW325.34 g/mol
LogP4.00
Rot. Bonds6

About [4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid

[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid (PubChem CID 142161132) has the molecular formula C15H13F2NO3S and a molecular weight of 325.34 g/mol. Its IUPAC name is [4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid.

Molecular Properties

Compound Name[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid
PubChem CID142161132
Molecular FormulaC15H13F2NO3S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid
SMILESO=C(O)NC(CCC(=O)c1c(F)cccc1F)c1cccs1
InChIInChI=1S/C15H13F2NO3S/c16-9-3-1-4-10(17)14(9)12(19)7-6-11(18-15(20)21)13-5-2-8-22-13/h1-5,8,11,18H,6-7H2,(H,20,21)
InChIKeyWTDZBHPFDGTLGI-UHFFFAOYSA-N
XLogP4.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid?
The IUPAC name of [4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid (CID 142161132) is [4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid.
What is the SMILES notation for [4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid?
The canonical SMILES for [4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid is O=C(O)NC(CCC(=O)c1c(F)cccc1F)c1cccs1.
What is the InChIKey of [4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid?
The InChIKey is WTDZBHPFDGTLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3S/c16-9-3-1-4-10(17)14(9)12(19)7-6-11(18-15(20)21)13-5-2-8-22-13/h1-5,8,11,18H,6-7H2,(H,20,21).
What are the key properties of [4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid?
[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid has a molecular weight of 325.34 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamic acid is sourced from PubChem (CID 142161132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).