2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid

C20H18FNO5S2 — CID 68925393

IUPAC2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(-c2cccc(CO)c2F)c(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C20H18FNO5S2/c21-18-13(12-23)5-4-8-16(18)17-11-14(9-10-22-20(24)25)28-19(17)29(26,27)15-6-2-1-3-7-15/h1-8,11,22-23H,9-10,12H2,(H,24,25)
InChIKeyFTBBGSHOXSHXNE-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.69
Rot. Bonds7

About 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid

2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid (PubChem CID 68925393) has the molecular formula C20H18FNO5S2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid
PubChem CID68925393
Molecular FormulaC20H18FNO5S2
Molecular Weight435.50 g/mol
Exact Mass435.06
IUPAC Name2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(-c2cccc(CO)c2F)c(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C20H18FNO5S2/c21-18-13(12-23)5-4-8-16(18)17-11-14(9-10-22-20(24)25)28-19(17)29(26,27)15-6-2-1-3-7-15/h1-8,11,22-23H,9-10,12H2,(H,24,25)
InChIKeyFTBBGSHOXSHXNE-UHFFFAOYSA-N
XLogP3.69
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid (CID 68925393) is 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid is O=C(O)NCCc1cc(-c2cccc(CO)c2F)c(S(=O)(=O)c2ccccc2)s1.
What is the InChIKey of 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid?
The InChIKey is FTBBGSHOXSHXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S2/c21-18-13(12-23)5-4-8-16(18)17-11-14(9-10-22-20(24)25)28-19(17)29(26,27)15-6-2-1-3-7-15/h1-8,11,22-23H,9-10,12H2,(H,24,25).
What are the key properties of 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid?
2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid has a molecular weight of 435.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid is sourced from PubChem (CID 68925393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).