methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

C26H22ClN3O4S2 — CID 3706892

About methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3706892) has the molecular formula C26H22ClN3O4S2 and a molecular weight of 540.07 g/mol. Its IUPAC name is methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 3706892
• Molecular Formula: C26H22ClN3O4S2
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.07
• IUPAC Name: methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1
• InChI: InChI=1S/C26H22ClN3O4S2/c1-34-25(33)15-6-10-17(11-7-15)28-21(31)14-35-26-29-23-22(19-4-2-3-5-20(19)36-23)24(32)30(26)18-12-8-16(27)9-13-18/h6-13H,2-5,14H2,1H3,(H,28,31)
• InChIKey: QQIGJMPTIXUMQA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3706892) is methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1.

What is the InChIKey of methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is QQIGJMPTIXUMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S2/c1-34-25(33)15-6-10-17(11-7-15)28-21(31)14-35-26-29-23-22(19-4-2-3-5-20(19)36-23)24(32)30(26)18-12-8-16(27)9-13-18/h6-13H,2-5,14H2,1H3,(H,28,31).

What are the key properties of methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 540.07 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3706892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).