N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide

C20H20ClN7O3S — CID 50845020

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide (PubChem CID 50845020) has the molecular formula C20H20ClN7O3S and a molecular weight of 473.95 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
• PubChem CID: 50845020
• Molecular Formula: C20H20ClN7O3S
• Molecular Weight: 473.95 g/mol
• Exact Mass: 473.10
• IUPAC Name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O
• InChI: InChI=1S/C20H20ClN7O3S/c1-11-7-13(14(31-2)8-12(11)21)23-15(29)9-28-20(30)27-10-22-17-16(18(27)25-28)32-19(24-17)26-5-3-4-6-26/h7-8,10H,3-6,9H2,1-2H3,(H,23,29)
• InChIKey: DJYBIGNBPUCZDQ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.95
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide?

The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide (CID 50845020) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide.

What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide?

The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide is COc1cc(Cl)c(C)cc1NC(=O)Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O.

What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide?

The InChIKey is DJYBIGNBPUCZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O3S/c1-11-7-13(14(31-2)8-12(11)21)23-15(29)9-28-20(30)27-10-22-17-16(18(27)25-28)32-19(24-17)26-5-3-4-6-26/h7-8,10H,3-6,9H2,1-2H3,(H,23,29).

What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide?

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide has a molecular weight of 473.95 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide is sourced from PubChem (CID 50845020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).