2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one

C21H20N4O4S2 — CID 23603735

IUPAC2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(N(Cc2cc(=O)n3ccccc3n2)C2=NC3CS(=O)(=O)CC3S2)cc1
InChIInChI=1S/C21H20N4O4S2/c1-29-16-7-5-15(6-8-16)25(21-23-17-12-31(27,28)13-18(17)30-21)11-14-10-20(26)24-9-3-2-4-19(24)22-14/h2-10,17-18H,11-13H2,1H3
InChIKeyAMTMYIZINFQXSC-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.98
Rot. Bonds4

About 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 23603735) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID23603735
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(N(Cc2cc(=O)n3ccccc3n2)C2=NC3CS(=O)(=O)CC3S2)cc1
InChIInChI=1S/C21H20N4O4S2/c1-29-16-7-5-15(6-8-16)25(21-23-17-12-31(27,28)13-18(17)30-21)11-14-10-20(26)24-9-3-2-4-19(24)22-14/h2-10,17-18H,11-13H2,1H3
InChIKeyAMTMYIZINFQXSC-UHFFFAOYSA-N
XLogP1.98
TPSA93.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 23603735) is 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one is COc1ccc(N(Cc2cc(=O)n3ccccc3n2)C2=NC3CS(=O)(=O)CC3S2)cc1.
What is the InChIKey of 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AMTMYIZINFQXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-29-16-7-5-15(6-8-16)25(21-23-17-12-31(27,28)13-18(17)30-21)11-14-10-20(26)24-9-3-2-4-19(24)22-14/h2-10,17-18H,11-13H2,1H3.
What are the key properties of 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 456.55 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 23603735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).