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

C27H29N3O3S — CID 121313582

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

3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313582) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 121313582
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCC1CCCO1)C3
• InChI: InChI=1S/C27H29N3O3S/c1-32-23-11-8-17-5-2-3-7-20(17)22(23)15-30-16-29-26-25(27(30)31)21-10-9-18(13-24(21)34-26)28-14-19-6-4-12-33-19/h2-3,5,7-8,11,16,18-19,28H,4,6,9-10,12-15H2,1H3
• InChIKey: BOVOWGBECDGYQJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313582) is 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCC1CCCO1)C3.

What is the InChIKey of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is BOVOWGBECDGYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-32-23-11-8-17-5-2-3-7-20(17)22(23)15-30-16-29-26-25(27(30)31)21-10-9-18(13-24(21)34-26)28-14-19-6-4-12-33-19/h2-3,5,7-8,11,16,18-19,28H,4,6,9-10,12-15H2,1H3.

What are the key properties of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 475.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).