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

C28H26N4O2S — CID 30851915

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

(7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 30851915) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is (7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 30851915
• Molecular Formula: C28H26N4O2S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.18
• IUPAC Name: (7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccnc1)C3
• InChI: InChI=1S/C28H26N4O2S/c1-34-24-11-8-19-6-2-3-7-21(19)23(24)16-32-17-31-27-26(28(32)33)22-10-9-20(13-25(22)35-27)30-15-18-5-4-12-29-14-18/h2-8,11-12,14,17,20,30H,9-10,13,15-16H2,1H3/t20-/m1/s1
• InChIKey: UEJBOCXPGHSONP-HXUWFJFHSA-N
• XLogP: 4.71
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 30851915) is (7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for (7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccnc1)C3.

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

The InChIKey is UEJBOCXPGHSONP-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-34-24-11-8-19-6-2-3-7-21(19)23(24)16-32-17-31-27-26(28(32)33)22-10-9-20(13-25(22)35-27)30-15-18-5-4-12-29-14-18/h2-8,11-12,14,17,20,30H,9-10,13,15-16H2,1H3/t20-/m1/s1.

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

(7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 482.61 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30851915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).