2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine

C19H13F3N2S3 — CID 2547447

IUPAC2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1nc(SCc2cccc(C(F)(F)F)c2)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C19H13F3N2S3/c1-11-23-17(26-9-12-4-2-5-13(8-12)19(20,21)22)16-14(10-27-18(16)24-11)15-6-3-7-25-15/h2-8,10H,9H2,1H3
InChIKeyBHFWPOACGJENHJ-UHFFFAOYSA-N
MW422.52 g/mol
LogP7.04
Rot. Bonds4

About 2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine

2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 2547447) has the molecular formula C19H13F3N2S3 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine
PubChem CID2547447
Molecular FormulaC19H13F3N2S3
Molecular Weight422.52 g/mol
Exact Mass422.02
IUPAC Name2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1nc(SCc2cccc(C(F)(F)F)c2)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C19H13F3N2S3/c1-11-23-17(26-9-12-4-2-5-13(8-12)19(20,21)22)16-14(10-27-18(16)24-11)15-6-3-7-25-15/h2-8,10H,9H2,1H3
InChIKeyBHFWPOACGJENHJ-UHFFFAOYSA-N
XLogP7.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine (CID 2547447) is 2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine is Cc1nc(SCc2cccc(C(F)(F)F)c2)c2c(-c3cccs3)csc2n1.
What is the InChIKey of 2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is BHFWPOACGJENHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2S3/c1-11-23-17(26-9-12-4-2-5-13(8-12)19(20,21)22)16-14(10-27-18(16)24-11)15-6-3-7-25-15/h2-8,10H,9H2,1H3.
What are the key properties of 2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine?
2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 422.52 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-thiophen-2-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2547447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).