3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate

C16H11F3N4O4S2 — CID 121464925

IUPAC3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESO=C(NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1)OCCC(F)(F)F
InChIInChI=1S/C16H11F3N4O4S2/c17-16(18,19)3-5-27-15(26)23-11(24)8-2-6-28-13(8)22-12(25)14-21-9-7-20-4-1-10(9)29-14/h1-2,4,6-7H,3,5H2,(H,22,25)(H,23,24,26)
InChIKeyZICBVSXJRDFIDJ-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.82
Rot. Bonds5

About 3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate

3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate (PubChem CID 121464925) has the molecular formula C16H11F3N4O4S2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
PubChem CID121464925
Molecular FormulaC16H11F3N4O4S2
Molecular Weight444.42 g/mol
Exact Mass444.02
IUPAC Name3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESO=C(NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1)OCCC(F)(F)F
InChIInChI=1S/C16H11F3N4O4S2/c17-16(18,19)3-5-27-15(26)23-11(24)8-2-6-28-13(8)22-12(25)14-21-9-7-20-4-1-10(9)29-14/h1-2,4,6-7H,3,5H2,(H,22,25)(H,23,24,26)
InChIKeyZICBVSXJRDFIDJ-UHFFFAOYSA-N
XLogP3.82
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The IUPAC name of 3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate (CID 121464925) is 3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate.
What is the SMILES notation for 3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The canonical SMILES for 3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate is O=C(NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1)OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The InChIKey is ZICBVSXJRDFIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4S2/c17-16(18,19)3-5-27-15(26)23-11(24)8-2-6-28-13(8)22-12(25)14-21-9-7-20-4-1-10(9)29-14/h1-2,4,6-7H,3,5H2,(H,22,25)(H,23,24,26).
What are the key properties of 3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate has a molecular weight of 444.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121464925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).