3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole

C13H11N3S3 — CID 81262002

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESc1csc(-c2nc(-c3cc4c(s3)CCSC4)n[nH]2)c1
InChIInChI=1S/C13H11N3S3/c1-2-10(18-4-1)12-14-13(16-15-12)11-6-8-7-17-5-3-9(8)19-11/h1-2,4,6H,3,5,7H2,(H,14,15,16)
InChIKeyYZYHCJIEIDSGHE-UHFFFAOYSA-N
MW305.45 g/mol
LogP4.05
Rot. Bonds2

About 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole

3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 81262002) has the molecular formula C13H11N3S3 and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID81262002
Molecular FormulaC13H11N3S3
Molecular Weight305.45 g/mol
Exact Mass305.01
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESc1csc(-c2nc(-c3cc4c(s3)CCSC4)n[nH]2)c1
InChIInChI=1S/C13H11N3S3/c1-2-10(18-4-1)12-14-13(16-15-12)11-6-8-7-17-5-3-9(8)19-11/h1-2,4,6H,3,5,7H2,(H,14,15,16)
InChIKeyYZYHCJIEIDSGHE-UHFFFAOYSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole (CID 81262002) is 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole is c1csc(-c2nc(-c3cc4c(s3)CCSC4)n[nH]2)c1.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is YZYHCJIEIDSGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S3/c1-2-10(18-4-1)12-14-13(16-15-12)11-6-8-7-17-5-3-9(8)19-11/h1-2,4,6H,3,5,7H2,(H,14,15,16).
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole?
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 305.45 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 81262002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).