3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H24FN3OS — CID 45239591

About 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45239591) has the molecular formula C26H24FN3OS and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 45239591
• Molecular Formula: C26H24FN3OS
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.16
• IUPAC Name: 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)CC(NCc1cccc(F)c1)CC3
• InChI: InChI=1S/C26H24FN3OS/c27-19-7-3-4-16(10-19)14-28-20-8-9-22-23(13-20)32-25-24(22)26(31)30(15-29-25)21-11-17-5-1-2-6-18(17)12-21/h1-7,10,15,20-21,28H,8-9,11-14H2
• InChIKey: BGIWLJZESULATG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45239591) is 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)CC(NCc1cccc(F)c1)CC3.

What is the InChIKey of 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is BGIWLJZESULATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3OS/c27-19-7-3-4-16(10-19)14-28-20-8-9-22-23(13-20)32-25-24(22)26(31)30(15-29-25)21-11-17-5-1-2-6-18(17)12-21/h1-7,10,15,20-21,28H,8-9,11-14H2.

What are the key properties of 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 445.56 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45239591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).