2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide

C33H37F2N3O2S2 — CID 166346503

About 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide

2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide (PubChem CID 166346503) has the molecular formula C33H37F2N3O2S2 and a molecular weight of 609.81 g/mol. Its IUPAC name is 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
• PubChem CID: 166346503
• Molecular Formula: C33H37F2N3O2S2
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.23
• IUPAC Name: 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
• SMILES: Cc1cccc(C)c1-n1c(SCC(=O)N(C)C(C)c2ccc(F)c(F)c2)nc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
• InChI: InChI=1S/C33H37F2N3O2S2/c1-18-9-8-10-19(2)29(18)38-31(40)28-23-13-12-22(33(4,5)6)16-26(23)42-30(28)36-32(38)41-17-27(39)37(7)20(3)21-11-14-24(34)25(35)15-21/h8-11,14-15,20,22H,12-13,16-17H2,1-7H3
• InChIKey: MOLJIZPBUAWZOF-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide (CID 166346503) is 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide.

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

The canonical SMILES for 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide is Cc1cccc(C)c1-n1c(SCC(=O)N(C)C(C)c2ccc(F)c(F)c2)nc2sc3c(c2c1=O)CCC(C(C)(C)C)C3.

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

The InChIKey is MOLJIZPBUAWZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N3O2S2/c1-18-9-8-10-19(2)29(18)38-31(40)28-23-13-12-22(33(4,5)6)16-26(23)42-30(28)36-32(38)41-17-27(39)37(7)20(3)21-11-14-24(34)25(35)15-21/h8-11,14-15,20,22H,12-13,16-17H2,1-7H3.

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

2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 609.81 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 166346503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).