3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C19H17N5OS3 — CID 42891387

IUPAC3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC2CSc3nnc(-c4ccccc4)n32)nc2ccsc2c1=O
InChIInChI=1S/C19H17N5OS3/c1-2-23-17(25)15-14(8-9-26-15)20-18(23)27-10-13-11-28-19-22-21-16(24(13)19)12-6-4-3-5-7-12/h3-9,13H,2,10-11H2,1H3
InChIKeyFBAUFYFVPDHJLH-UHFFFAOYSA-N
MW427.58 g/mol
LogP4.18
Rot. Bonds5

About 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 42891387) has the molecular formula C19H17N5OS3 and a molecular weight of 427.58 g/mol. Its IUPAC name is 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID42891387
Molecular FormulaC19H17N5OS3
Molecular Weight427.58 g/mol
Exact Mass427.06
IUPAC Name3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC2CSc3nnc(-c4ccccc4)n32)nc2ccsc2c1=O
InChIInChI=1S/C19H17N5OS3/c1-2-23-17(25)15-14(8-9-26-15)20-18(23)27-10-13-11-28-19-22-21-16(24(13)19)12-6-4-3-5-7-12/h3-9,13H,2,10-11H2,1H3
InChIKeyFBAUFYFVPDHJLH-UHFFFAOYSA-N
XLogP4.18
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 42891387) is 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CCn1c(SCC2CSc3nnc(-c4ccccc4)n32)nc2ccsc2c1=O.
What is the InChIKey of 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FBAUFYFVPDHJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS3/c1-2-23-17(25)15-14(8-9-26-15)20-18(23)27-10-13-11-28-19-22-21-16(24(13)19)12-6-4-3-5-7-12/h3-9,13H,2,10-11H2,1H3.
What are the key properties of 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 427.58 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 42891387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).