6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine

C15H13N5S3 — CID 31655148

IUPAC6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
SMILESCCc1cc2c(Sc3n[nH]c(Cc4cccs4)n3)ncnc2s1
InChIInChI=1S/C15H13N5S3/c1-2-9-6-11-13(22-9)16-8-17-14(11)23-15-18-12(19-20-15)7-10-4-3-5-21-10/h3-6,8H,2,7H2,1H3,(H,18,19,20)
InChIKeyZCXAOFYDDJVKNF-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.18
Rot. Bonds5

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

6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 31655148) has the molecular formula C15H13N5S3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID31655148
Molecular FormulaC15H13N5S3
Molecular Weight359.51 g/mol
Exact Mass359.03
IUPAC Name6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
SMILESCCc1cc2c(Sc3n[nH]c(Cc4cccs4)n3)ncnc2s1
InChIInChI=1S/C15H13N5S3/c1-2-9-6-11-13(22-9)16-8-17-14(11)23-15-18-12(19-20-15)7-10-4-3-5-21-10/h3-6,8H,2,7H2,1H3,(H,18,19,20)
InChIKeyZCXAOFYDDJVKNF-UHFFFAOYSA-N
XLogP4.18
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine (CID 31655148) is 6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine is CCc1cc2c(Sc3n[nH]c(Cc4cccs4)n3)ncnc2s1.
What is the InChIKey of 6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is ZCXAOFYDDJVKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S3/c1-2-9-6-11-13(22-9)16-8-17-14(11)23-15-18-12(19-20-15)7-10-4-3-5-21-10/h3-6,8H,2,7H2,1H3,(H,18,19,20).
What are the key properties of 6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 359.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 31655148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).