3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H26N2O4S — CID 59854662

IUPAC3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)cc(OC)c1OC
InChIInChI=1S/C26H26N2O4S/c1-30-19-13-17(14-20(31-2)23(19)32-3)24-27-25-22(18-11-7-8-12-21(18)33-25)26(29)28(24)15-16-9-5-4-6-10-16/h4-6,9-10,13-14H,7-8,11-12,15H2,1-3H3
InChIKeyKTOWKFGFWLSVAH-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.08
Rot. Bonds6

About 3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 59854662) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID59854662
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)cc(OC)c1OC
InChIInChI=1S/C26H26N2O4S/c1-30-19-13-17(14-20(31-2)23(19)32-3)24-27-25-22(18-11-7-8-12-21(18)33-25)26(29)28(24)15-16-9-5-4-6-10-16/h4-6,9-10,13-14H,7-8,11-12,15H2,1-3H3
InChIKeyKTOWKFGFWLSVAH-UHFFFAOYSA-N
XLogP5.08
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
CID 59854641
3-[(4-fluorophenyl)methyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529455
3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde
CID 59854778
2-(3-methoxyphenyl)-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15991821
2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4134213
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12862337
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetonitrile
CID 28529556
2-(3-methylphenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530558
3-[(4-bromophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690996
propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 28530510
3-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530598

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 59854662) is 3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)cc(OC)c1OC.
What is the InChIKey of 3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KTOWKFGFWLSVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-30-19-13-17(14-20(31-2)23(19)32-3)24-27-25-22(18-11-7-8-12-21(18)33-25)26(29)28(24)15-16-9-5-4-6-10-16/h4-6,9-10,13-14H,7-8,11-12,15H2,1-3H3.
What are the key properties of 3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 462.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 59854662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).