6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine

C16H11N3S3 — CID 9437389

IUPAC6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2cc3c(SCc4cscn4)ncnc3s2)cc1
InChIInChI=1S/C16H11N3S3/c1-2-4-11(5-3-1)14-6-13-15(17-9-18-16(13)22-14)21-8-12-7-20-10-19-12/h1-7,9-10H,8H2
InChIKeyJVQQPCONJOBOAZ-UHFFFAOYSA-N
MW341.49 g/mol
LogP5.11
Rot. Bonds4

About 6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine

6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine (PubChem CID 9437389) has the molecular formula C16H11N3S3 and a molecular weight of 341.49 g/mol. Its IUPAC name is 6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine
PubChem CID9437389
Molecular FormulaC16H11N3S3
Molecular Weight341.49 g/mol
Exact Mass341.01
IUPAC Name6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2cc3c(SCc4cscn4)ncnc3s2)cc1
InChIInChI=1S/C16H11N3S3/c1-2-4-11(5-3-1)14-6-13-15(17-9-18-16(13)22-14)21-8-12-7-20-10-19-12/h1-7,9-10H,8H2
InChIKeyJVQQPCONJOBOAZ-UHFFFAOYSA-N
XLogP5.11
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine (CID 9437389) is 6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine is c1ccc(-c2cc3c(SCc4cscn4)ncnc3s2)cc1.
What is the InChIKey of 6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine?
The InChIKey is JVQQPCONJOBOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S3/c1-2-4-11(5-3-1)14-6-13-15(17-9-18-16(13)22-14)21-8-12-7-20-10-19-12/h1-7,9-10H,8H2.
What are the key properties of 6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine?
6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine has a molecular weight of 341.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 9437389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).