(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H18N2O3S — CID 55405103

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(C(=O)OCc3cc(=O)n4ccccc4n3)csc2C1
InChIInChI=1S/C19H18N2O3S/c1-12-5-6-14-15(11-25-16(14)8-12)19(23)24-10-13-9-18(22)21-7-3-2-4-17(21)20-13/h2-4,7,9,11-12H,5-6,8,10H2,1H3
InChIKeyNZTGWEHNABEKRH-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.24
Rot. Bonds3

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55405103) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55405103
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(C(=O)OCc3cc(=O)n4ccccc4n3)csc2C1
InChIInChI=1S/C19H18N2O3S/c1-12-5-6-14-15(11-25-16(14)8-12)19(23)24-10-13-9-18(22)21-7-3-2-4-17(21)20-13/h2-4,7,9,11-12H,5-6,8,10H2,1H3
InChIKeyNZTGWEHNABEKRH-UHFFFAOYSA-N
XLogP3.24
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55405103) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(C(=O)OCc3cc(=O)n4ccccc4n3)csc2C1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NZTGWEHNABEKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12-5-6-14-15(11-25-16(14)8-12)19(23)24-10-13-9-18(22)21-7-3-2-4-17(21)20-13/h2-4,7,9,11-12H,5-6,8,10H2,1H3.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55405103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).