[2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate

C21H19F3N2O2S2 — CID 67133640

IUPAC[2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate
SMILESO=C(NCc1cccs1)Oc1cccnc1CCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O2S2/c22-21(23,24)15-5-1-6-16(13-15)29-12-4-8-18-19(9-2-10-25-18)28-20(27)26-14-17-7-3-11-30-17/h1-3,5-7,9-11,13H,4,8,12,14H2,(H,26,27)
InChIKeyGMDZJCKEXSRXCQ-UHFFFAOYSA-N
MW452.52 g/mol
LogP6.18
Rot. Bonds8

About [2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate

[2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate (PubChem CID 67133640) has the molecular formula C21H19F3N2O2S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is [2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate
PubChem CID67133640
Molecular FormulaC21H19F3N2O2S2
Molecular Weight452.52 g/mol
Exact Mass452.08
IUPAC Name[2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate
SMILESO=C(NCc1cccs1)Oc1cccnc1CCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O2S2/c22-21(23,24)15-5-1-6-16(13-15)29-12-4-8-18-19(9-2-10-25-18)28-20(27)26-14-17-7-3-11-30-17/h1-3,5-7,9-11,13H,4,8,12,14H2,(H,26,27)
InChIKeyGMDZJCKEXSRXCQ-UHFFFAOYSA-N
XLogP6.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate?
The IUPAC name of [2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate (CID 67133640) is [2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate.
What is the SMILES notation for [2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate?
The canonical SMILES for [2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate is O=C(NCc1cccs1)Oc1cccnc1CCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate?
The InChIKey is GMDZJCKEXSRXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S2/c22-21(23,24)15-5-1-6-16(13-15)29-12-4-8-18-19(9-2-10-25-18)28-20(27)26-14-17-7-3-11-30-17/h1-3,5-7,9-11,13H,4,8,12,14H2,(H,26,27).
What are the key properties of [2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate?
[2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 452.52 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 67133640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).