3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide

C14H15N5O2S3 — CID 17436535

IUPAC3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1Sc1ncnc2sccc12
InChIInChI=1S/C14H15N5O2S3/c1-19-11(6-9-3-5-24(20,21)7-9)17-18-14(19)23-13-10-2-4-22-12(10)15-8-16-13/h2,4,8-9H,3,5-7H2,1H3
InChIKeyNDHQSVYHPWVOIN-UHFFFAOYSA-N
MW381.51 g/mol
LogP1.95
Rot. Bonds4

About 3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide

3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide (PubChem CID 17436535) has the molecular formula C14H15N5O2S3 and a molecular weight of 381.51 g/mol. Its IUPAC name is 3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
PubChem CID17436535
Molecular FormulaC14H15N5O2S3
Molecular Weight381.51 g/mol
Exact Mass381.04
IUPAC Name3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1Sc1ncnc2sccc12
InChIInChI=1S/C14H15N5O2S3/c1-19-11(6-9-3-5-24(20,21)7-9)17-18-14(19)23-13-10-2-4-22-12(10)15-8-16-13/h2,4,8-9H,3,5-7H2,1H3
InChIKeyNDHQSVYHPWVOIN-UHFFFAOYSA-N
XLogP1.95
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide (CID 17436535) is 3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide is Cn1c(CC2CCS(=O)(=O)C2)nnc1Sc1ncnc2sccc12.
What is the InChIKey of 3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is NDHQSVYHPWVOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S3/c1-19-11(6-9-3-5-24(20,21)7-9)17-18-14(19)23-13-10-2-4-22-12(10)15-8-16-13/h2,4,8-9H,3,5-7H2,1H3.
What are the key properties of 3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 381.51 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 17436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).