3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C28H26ClN3O2S2 — CID 4679680

About 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4679680) has the molecular formula C28H26ClN3O2S2 and a molecular weight of 536.12 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 4679680
• Molecular Formula: C28H26ClN3O2S2
• Molecular Weight: 536.12 g/mol
• Exact Mass: 535.12
• IUPAC Name: 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(-n2c(SCC(=O)N3c4ccccc4CC3C)nc3sc4c(c3c2=O)CCCC4)cc1Cl
• InChI: InChI=1S/C28H26ClN3O2S2/c1-16-11-12-19(14-21(16)29)32-27(34)25-20-8-4-6-10-23(20)36-26(25)30-28(32)35-15-24(33)31-17(2)13-18-7-3-5-9-22(18)31/h3,5,7,9,11-12,14,17H,4,6,8,10,13,15H2,1-2H3
• InChIKey: FEEDLINWWURAIN-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.12
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4679680) is 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(-n2c(SCC(=O)N3c4ccccc4CC3C)nc3sc4c(c3c2=O)CCCC4)cc1Cl.

What is the InChIKey of 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is FEEDLINWWURAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2S2/c1-16-11-12-19(14-21(16)29)32-27(34)25-20-8-4-6-10-23(20)36-26(25)30-28(32)35-15-24(33)31-17(2)13-18-7-3-5-9-22(18)31/h3,5,7,9,11-12,14,17H,4,6,8,10,13,15H2,1-2H3.

What are the key properties of 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 536.12 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4679680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).