6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H18N4O4S — CID 138393353

IUPAC6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(c1ccc2c(c1)CS(=O)(=O)N2)N1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26)
InChIKeyXRENRYGQQDHQAY-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.89
Rot. Bonds2

About 6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 138393353) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID138393353
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(c1ccc2c(c1)CS(=O)(=O)N2)N1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26)
InChIKeyXRENRYGQQDHQAY-UHFFFAOYSA-N
XLogP1.89
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 138393353) is 6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(c1ccc2c(c1)CS(=O)(=O)N2)N1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XRENRYGQQDHQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26).
What are the key properties of 6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 422.47 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dioxo-1,3-dihydro-2,1-benzothiazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 138393353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).