2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid

C15H12FN3O4S3 — CID 68922358

IUPAC2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(-c2cccnc2F)c(S(=O)(=O)c2nccs2)s1
InChIInChI=1S/C15H12FN3O4S3/c16-12-10(2-1-4-17-12)11-8-9(3-5-18-14(20)21)25-13(11)26(22,23)15-19-6-7-24-15/h1-2,4,6-8,18H,3,5H2,(H,20,21)
InChIKeyUSANERKHSUJKQI-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.05
Rot. Bonds6

About 2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid

2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid (PubChem CID 68922358) has the molecular formula C15H12FN3O4S3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid
PubChem CID68922358
Molecular FormulaC15H12FN3O4S3
Molecular Weight413.48 g/mol
Exact Mass413.00
IUPAC Name2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(-c2cccnc2F)c(S(=O)(=O)c2nccs2)s1
InChIInChI=1S/C15H12FN3O4S3/c16-12-10(2-1-4-17-12)11-8-9(3-5-18-14(20)21)25-13(11)26(22,23)15-19-6-7-24-15/h1-2,4,6-8,18H,3,5H2,(H,20,21)
InChIKeyUSANERKHSUJKQI-UHFFFAOYSA-N
XLogP3.05
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid (CID 68922358) is 2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid is O=C(O)NCCc1cc(-c2cccnc2F)c(S(=O)(=O)c2nccs2)s1.
What is the InChIKey of 2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid?
The InChIKey is USANERKHSUJKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S3/c16-12-10(2-1-4-17-12)11-8-9(3-5-18-14(20)21)25-13(11)26(22,23)15-19-6-7-24-15/h1-2,4,6-8,18H,3,5H2,(H,20,21).
What are the key properties of 2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid?
2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid has a molecular weight of 413.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]ethylcarbamic acid is sourced from PubChem (CID 68922358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).