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

C27H24N4OS — CID 118755980

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

7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 118755980) has the molecular formula C27H24N4OS and a molecular weight of 452.58 g/mol. Its IUPAC name is 7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 118755980
• Molecular Formula: C27H24N4OS
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.17
• IUPAC Name: 7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=c1c2c3c(sc2ncn1Cc1ccccn1)CC(NCc1cccc2ccccc12)CC3
• InChI: InChI=1S/C27H24N4OS/c32-27-25-23-12-11-20(29-15-19-8-5-7-18-6-1-2-10-22(18)19)14-24(23)33-26(25)30-17-31(27)16-21-9-3-4-13-28-21/h1-10,13,17,20,29H,11-12,14-16H2
• InChIKey: SWULNGQSIJNEBZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 118755980) is 7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1Cc1ccccn1)CC(NCc1cccc2ccccc12)CC3.

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

The InChIKey is SWULNGQSIJNEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4OS/c32-27-25-23-12-11-20(29-15-19-8-5-7-18-6-1-2-10-22(18)19)14-24(23)33-26(25)30-17-31(27)16-21-9-3-4-13-28-21/h1-10,13,17,20,29H,11-12,14-16H2.

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

7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 452.58 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118755980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).