7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H15N5OS3 — CID 17378222

IUPAC7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2C)cs1
InChIInChI=1S/C16H15N5OS3/c1-3-12-6-10(8-24-12)14-18-19-16(20(14)2)25-9-11-7-13(22)21-4-5-23-15(21)17-11/h4-8H,3,9H2,1-2H3
InChIKeyOYHLYXLAMDGTMS-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.47
Rot. Bonds5

About 7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 17378222) has the molecular formula C16H15N5OS3 and a molecular weight of 389.53 g/mol. Its IUPAC name is 7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID17378222
Molecular FormulaC16H15N5OS3
Molecular Weight389.53 g/mol
Exact Mass389.04
IUPAC Name7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2C)cs1
InChIInChI=1S/C16H15N5OS3/c1-3-12-6-10(8-24-12)14-18-19-16(20(14)2)25-9-11-7-13(22)21-4-5-23-15(21)17-11/h4-8H,3,9H2,1-2H3
InChIKeyOYHLYXLAMDGTMS-UHFFFAOYSA-N
XLogP3.47
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 17378222) is 7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCc1cc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2C)cs1.
What is the InChIKey of 7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OYHLYXLAMDGTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS3/c1-3-12-6-10(8-24-12)14-18-19-16(20(14)2)25-9-11-7-13(22)21-4-5-23-15(21)17-11/h4-8H,3,9H2,1-2H3.
What are the key properties of 7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 389.53 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 17378222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).