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

C24H24N4O2S — CID 121313533

IUPAC3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2cnc3sc4c(c3c2=O)CCC(NCc2ccncc2)C4)c1
InChIInChI=1S/C24H24N4O2S/c1-30-19-4-2-3-17(11-19)14-28-15-27-23-22(24(28)29)20-6-5-18(12-21(20)31-23)26-13-16-7-9-25-10-8-16/h2-4,7-11,15,18,26H,5-6,12-14H2,1H3
InChIKeyILSYFCKYTQHQHE-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.56
Rot. Bonds6

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

3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313533) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313533
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2cnc3sc4c(c3c2=O)CCC(NCc2ccncc2)C4)c1
InChIInChI=1S/C24H24N4O2S/c1-30-19-4-2-3-17(11-19)14-28-15-27-23-22(24(28)29)20-6-5-18(12-21(20)31-23)26-13-16-7-9-25-10-8-16/h2-4,7-11,15,18,26H,5-6,12-14H2,1H3
InChIKeyILSYFCKYTQHQHE-UHFFFAOYSA-N
XLogP3.56
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313533) is 3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cccc(Cn2cnc3sc4c(c3c2=O)CCC(NCc2ccncc2)C4)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ILSYFCKYTQHQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-30-19-4-2-3-17(11-19)14-28-15-27-23-22(24(28)29)20-6-5-18(12-21(20)31-23)26-13-16-7-9-25-10-8-16/h2-4,7-11,15,18,26H,5-6,12-14H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 432.55 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).