7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C28H29ClN2O2S2 — CID 18849266

About 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 18849266) has the molecular formula C28H29ClN2O2S2 and a molecular weight of 525.14 g/mol. Its IUPAC name is 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 18849266
• Molecular Formula: C28H29ClN2O2S2
• Molecular Weight: 525.14 g/mol
• Exact Mass: 524.14
• IUPAC Name: 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1
• InChI: InChI=1S/C28H29ClN2O2S2/c1-28(2,3)18-9-14-21-23(15-18)35-25-24(21)26(32)31(19-10-12-20(33-4)13-11-19)27(30-25)34-16-17-7-5-6-8-22(17)29/h5-8,10-13,18H,9,14-16H2,1-4H3
• InChIKey: MUNBBMMJCHYOBF-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 44.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.14
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 18849266) is 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1.

What is the InChIKey of 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is MUNBBMMJCHYOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2S2/c1-28(2,3)18-9-14-21-23(15-18)35-25-24(21)26(32)31(19-10-12-20(33-4)13-11-19)27(30-25)34-16-17-7-5-6-8-22(17)29/h5-8,10-13,18H,9,14-16H2,1-4H3.

What are the key properties of 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 525.14 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18849266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).