2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C19H15N5OS2 — CID 22552342

IUPAC2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCc1nnc(SCc2cc(=O)n3ccccc3n2)c2cc3sccc3n12
InChIInChI=1S/C19H15N5OS2/c1-2-16-21-22-19(14-10-15-13(24(14)16)6-8-26-15)27-11-12-9-18(25)23-7-4-3-5-17(23)20-12/h3-10H,2,11H2,1H3
InChIKeyKTFPEASSCIMTRO-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.81
Rot. Bonds4

About 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 22552342) has the molecular formula C19H15N5OS2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID22552342
Molecular FormulaC19H15N5OS2
Molecular Weight393.50 g/mol
Exact Mass393.07
IUPAC Name2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCc1nnc(SCc2cc(=O)n3ccccc3n2)c2cc3sccc3n12
InChIInChI=1S/C19H15N5OS2/c1-2-16-21-22-19(14-10-15-13(24(14)16)6-8-26-15)27-11-12-9-18(25)23-7-4-3-5-17(23)20-12/h3-10H,2,11H2,1H3
InChIKeyKTFPEASSCIMTRO-UHFFFAOYSA-N
XLogP3.81
TPSA64.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 22552342) is 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is CCc1nnc(SCc2cc(=O)n3ccccc3n2)c2cc3sccc3n12.
What is the InChIKey of 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KTFPEASSCIMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS2/c1-2-16-21-22-19(14-10-15-13(24(14)16)6-8-26-15)27-11-12-9-18(25)23-7-4-3-5-17(23)20-12/h3-10H,2,11H2,1H3.
What are the key properties of 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 393.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 22552342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).