2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

C29H30ClN3O3S2 — CID 18849250

About 2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 18849250) has the molecular formula C29H30ClN3O3S2 and a molecular weight of 568.16 g/mol. Its IUPAC name is 2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
• PubChem CID: 18849250
• Molecular Formula: C29H30ClN3O3S2
• Molecular Weight: 568.16 g/mol
• Exact Mass: 567.14
• IUPAC Name: 2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1
• InChI: InChI=1S/C29H30ClN3O3S2/c1-29(2,3)17-8-13-22-23(14-17)38-26-25(22)27(35)33(20-9-11-21(36-4)12-10-20)28(32-26)37-16-24(34)31-19-7-5-6-18(30)15-19/h5-7,9-12,15,17H,8,13-14,16H2,1-4H3,(H,31,34)
• InChIKey: AVIJEYHIGKIHIC-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.16
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 18849250) is 2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1.

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

The InChIKey is AVIJEYHIGKIHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3S2/c1-29(2,3)17-8-13-22-23(14-17)38-26-25(22)27(35)33(20-9-11-21(36-4)12-10-20)28(32-26)37-16-24(34)31-19-7-5-6-18(30)15-19/h5-7,9-12,15,17H,8,13-14,16H2,1-4H3,(H,31,34).

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

2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 568.16 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 18849250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).