2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C22H15F3N6S2 — CID 2524536

IUPAC2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1cccc(-c2nnn(-c3nc(-c4cccs4)nc4sc5c(c34)CCCC5)n2)c1
InChIInChI=1S/C22H15F3N6S2/c23-22(24,25)13-6-3-5-12(11-13)18-28-30-31(29-18)20-17-14-7-1-2-8-15(14)33-21(17)27-19(26-20)16-9-4-10-32-16/h3-6,9-11H,1-2,7-8H2
InChIKeyOWAQGCSQOXDCGR-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.96
Rot. Bonds3

About 2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2524536) has the molecular formula C22H15F3N6S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2524536
Molecular FormulaC22H15F3N6S2
Molecular Weight484.53 g/mol
Exact Mass484.08
IUPAC Name2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1cccc(-c2nnn(-c3nc(-c4cccs4)nc4sc5c(c34)CCCC5)n2)c1
InChIInChI=1S/C22H15F3N6S2/c23-22(24,25)13-6-3-5-12(11-13)18-28-30-31(29-18)20-17-14-7-1-2-8-15(14)33-21(17)27-19(26-20)16-9-4-10-32-16/h3-6,9-11H,1-2,7-8H2
InChIKeyOWAQGCSQOXDCGR-UHFFFAOYSA-N
XLogP5.96
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2524536) is 2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is FC(F)(F)c1cccc(-c2nnn(-c3nc(-c4cccs4)nc4sc5c(c34)CCCC5)n2)c1.
What is the InChIKey of 2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is OWAQGCSQOXDCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6S2/c23-22(24,25)13-6-3-5-12(11-13)18-28-30-31(29-18)20-17-14-7-1-2-8-15(14)33-21(17)27-19(26-20)16-9-4-10-32-16/h3-6,9-11H,1-2,7-8H2.
What are the key properties of 2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 484.53 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2524536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).