3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one

C15H13ClN4O2S2 — CID 119104645

IUPAC3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one
SMILESO=C(c1ccc(Cl)s1)N1CCC(n2nnc3ccsc3c2=O)CC1
InChIInChI=1S/C15H13ClN4O2S2/c16-12-2-1-11(24-12)14(21)19-6-3-9(4-7-19)20-15(22)13-10(17-18-20)5-8-23-13/h1-2,5,8-9H,3-4,6-7H2
InChIKeyCYBTVUSJZFYOCT-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.05
Rot. Bonds2

About 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one

3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one (PubChem CID 119104645) has the molecular formula C15H13ClN4O2S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one.

Molecular Properties

Compound Name3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one
PubChem CID119104645
Molecular FormulaC15H13ClN4O2S2
Molecular Weight380.88 g/mol
Exact Mass380.02
IUPAC Name3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one
SMILESO=C(c1ccc(Cl)s1)N1CCC(n2nnc3ccsc3c2=O)CC1
InChIInChI=1S/C15H13ClN4O2S2/c16-12-2-1-11(24-12)14(21)19-6-3-9(4-7-19)20-15(22)13-10(17-18-20)5-8-23-13/h1-2,5,8-9H,3-4,6-7H2
InChIKeyCYBTVUSJZFYOCT-UHFFFAOYSA-N
XLogP3.05
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one?
The IUPAC name of 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one (CID 119104645) is 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one.
What is the SMILES notation for 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one?
The canonical SMILES for 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one is O=C(c1ccc(Cl)s1)N1CCC(n2nnc3ccsc3c2=O)CC1.
What is the InChIKey of 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one?
The InChIKey is CYBTVUSJZFYOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S2/c16-12-2-1-11(24-12)14(21)19-6-3-9(4-7-19)20-15(22)13-10(17-18-20)5-8-23-13/h1-2,5,8-9H,3-4,6-7H2.
What are the key properties of 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one?
3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one has a molecular weight of 380.88 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one is sourced from PubChem (CID 119104645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).