5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine

C20H15N5S3 — CID 2396675

IUPAC5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(Sc3nnc(-c4cccs4)n3-c3ccccc3)c2c1C
InChIInChI=1S/C20H15N5S3/c1-12-13(2)27-18-16(12)19(22-11-21-18)28-20-24-23-17(15-9-6-10-26-15)25(20)14-7-4-3-5-8-14/h3-11H,1-2H3
InChIKeyNVKLYMYBYOVLKN-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.77
Rot. Bonds4

About 5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine

5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 2396675) has the molecular formula C20H15N5S3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID2396675
Molecular FormulaC20H15N5S3
Molecular Weight421.58 g/mol
Exact Mass421.05
IUPAC Name5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(Sc3nnc(-c4cccs4)n3-c3ccccc3)c2c1C
InChIInChI=1S/C20H15N5S3/c1-12-13(2)27-18-16(12)19(22-11-21-18)28-20-24-23-17(15-9-6-10-26-15)25(20)14-7-4-3-5-8-14/h3-11H,1-2H3
InChIKeyNVKLYMYBYOVLKN-UHFFFAOYSA-N
XLogP5.77
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (CID 2396675) is 5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is Cc1sc2ncnc(Sc3nnc(-c4cccs4)n3-c3ccccc3)c2c1C.
What is the InChIKey of 5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is NVKLYMYBYOVLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5S3/c1-12-13(2)27-18-16(12)19(22-11-21-18)28-20-24-23-17(15-9-6-10-26-15)25(20)14-7-4-3-5-8-14/h3-11H,1-2H3.
What are the key properties of 5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 421.58 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2396675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).