[3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate

C15H10F3N3O2S — CID 68885219

IUPAC[3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2cccnc2c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)8-3-1-4-9(7-8)24-12-11-10(5-2-6-20-11)21-13(12)23-14(19)22/h1-7,21H,(H2,19,22)
InChIKeyXETZEJFDRQGIII-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.19
Rot. Bonds3

About [3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate

[3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate (PubChem CID 68885219) has the molecular formula C15H10F3N3O2S and a molecular weight of 353.33 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate
PubChem CID68885219
Molecular FormulaC15H10F3N3O2S
Molecular Weight353.33 g/mol
Exact Mass353.04
IUPAC Name[3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2cccnc2c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)8-3-1-4-9(7-8)24-12-11-10(5-2-6-20-11)21-13(12)23-14(19)22/h1-7,21H,(H2,19,22)
InChIKeyXETZEJFDRQGIII-UHFFFAOYSA-N
XLogP4.19
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate (CID 68885219) is [3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate is NC(=O)Oc1[nH]c2cccnc2c1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate?
The InChIKey is XETZEJFDRQGIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2S/c16-15(17,18)8-3-1-4-9(7-8)24-12-11-10(5-2-6-20-11)21-13(12)23-14(19)22/h1-7,21H,(H2,19,22).
What are the key properties of [3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate?
[3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate has a molecular weight of 353.33 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 68885219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).