3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H20N2O2S — CID 10471726

IUPAC3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CNc3sc4c(c3C2=O)CCCC4)c1
InChIInChI=1S/C18H20N2O2S/c1-22-13-6-4-5-12(9-13)10-20-11-19-17-16(18(20)21)14-7-2-3-8-15(14)23-17/h4-6,9,19H,2-3,7-8,10-11H2,1H3
InChIKeyKDYRPVZZPGUCTB-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.66
Rot. Bonds3

About 3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10471726) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID10471726
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CNc3sc4c(c3C2=O)CCCC4)c1
InChIInChI=1S/C18H20N2O2S/c1-22-13-6-4-5-12(9-13)10-20-11-19-17-16(18(20)21)14-7-2-3-8-15(14)23-17/h4-6,9,19H,2-3,7-8,10-11H2,1H3
InChIKeyKDYRPVZZPGUCTB-UHFFFAOYSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10471726) is 3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cccc(CN2CNc3sc4c(c3C2=O)CCCC4)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KDYRPVZZPGUCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-22-13-6-4-5-12(9-13)10-20-11-19-17-16(18(20)21)14-7-2-3-8-15(14)23-17/h4-6,9,19H,2-3,7-8,10-11H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 328.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10471726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).