2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide

C38H39N5O4S2 — CID 166347986

About 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide

2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide (PubChem CID 166347986) has the molecular formula C38H39N5O4S2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
• PubChem CID: 166347986
• Molecular Formula: C38H39N5O4S2
• Molecular Weight: 693.90 g/mol
• Exact Mass: 693.24
• IUPAC Name: 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
• SMILES: COc1ccc(CCn2c(SCC(=O)Nc3c(-c4cc(C)cc(C)c4)nc4ccccn34)nc3sc4c(c3c2=O)CCC(C)C4)cc1OC
• InChI: InChI=1S/C38H39N5O4S2/c1-22-9-11-27-30(19-22)49-36-33(27)37(45)43(15-13-25-10-12-28(46-4)29(20-25)47-5)38(41-36)48-21-32(44)40-35-34(26-17-23(2)16-24(3)18-26)39-31-8-6-7-14-42(31)35/h6-8,10,12,14,16-18,20,22H,9,11,13,15,19,21H2,1-5H3,(H,40,44)
• InChIKey: LNQFNWKIOTXKAM-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.90
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide?

The IUPAC name of 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide (CID 166347986) is 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide.

What is the SMILES notation for 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide?

The canonical SMILES for 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide is COc1ccc(CCn2c(SCC(=O)Nc3c(-c4cc(C)cc(C)c4)nc4ccccn34)nc3sc4c(c3c2=O)CCC(C)C4)cc1OC.

What is the InChIKey of 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide?

The InChIKey is LNQFNWKIOTXKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O4S2/c1-22-9-11-27-30(19-22)49-36-33(27)37(45)43(15-13-25-10-12-28(46-4)29(20-25)47-5)38(41-36)48-21-32(44)40-35-34(26-17-23(2)16-24(3)18-26)39-31-8-6-7-14-42(31)35/h6-8,10,12,14,16-18,20,22H,9,11,13,15,19,21H2,1-5H3,(H,40,44).

What are the key properties of 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide?

2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide has a molecular weight of 693.90 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide is sourced from PubChem (CID 166347986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).