2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine

C18H17N5S3 — CID 4780946

IUPAC2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESCc1nc(Sc2nnc3n2CCCCC3)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C18H17N5S3/c1-11-19-16-15(12(10-25-16)13-6-5-9-24-13)17(20-11)26-18-22-21-14-7-3-2-4-8-23(14)18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyTUQZRKNXOGNZEF-UHFFFAOYSA-N
MW399.57 g/mol
LogP5.20
Rot. Bonds3

About 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine

2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (PubChem CID 4780946) has the molecular formula C18H17N5S3 and a molecular weight of 399.57 g/mol. Its IUPAC name is 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
PubChem CID4780946
Molecular FormulaC18H17N5S3
Molecular Weight399.57 g/mol
Exact Mass399.06
IUPAC Name2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESCc1nc(Sc2nnc3n2CCCCC3)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C18H17N5S3/c1-11-19-16-15(12(10-25-16)13-6-5-9-24-13)17(20-11)26-18-22-21-14-7-3-2-4-8-23(14)18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyTUQZRKNXOGNZEF-UHFFFAOYSA-N
XLogP5.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (CID 4780946) is 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is Cc1nc(Sc2nnc3n2CCCCC3)c2c(-c3cccs3)csc2n1.
What is the InChIKey of 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is TUQZRKNXOGNZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S3/c1-11-19-16-15(12(10-25-16)13-6-5-9-24-13)17(20-11)26-18-22-21-14-7-3-2-4-8-23(14)18/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 399.57 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 4780946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).