N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide

C26H24Cl2N6OS2 — CID 4682290

About N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide

N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide (PubChem CID 4682290) has the molecular formula C26H24Cl2N6OS2 and a molecular weight of 571.56 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide
• PubChem CID: 4682290
• Molecular Formula: C26H24Cl2N6OS2
• Molecular Weight: 571.56 g/mol
• Exact Mass: 570.08
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide
• SMILES: CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)Nc5ccc(Cl)c(Cl)c5)nnc34)c2c2c1CCCC2
• InChI: InChI=1S/C26H24Cl2N6OS2/c1-13(2)9-19-15-5-3-4-6-16(15)21-22-23(37-25(21)31-19)24-32-33-26(34(24)12-29-22)36-11-20(35)30-14-7-8-17(27)18(28)10-14/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,30,35)
• InChIKey: YQCLHBQRBKVWHX-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide (CID 4682290) is N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide is CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)Nc5ccc(Cl)c(Cl)c5)nnc34)c2c2c1CCCC2.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide?

The InChIKey is YQCLHBQRBKVWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6OS2/c1-13(2)9-19-15-5-3-4-6-16(15)21-22-23(37-25(21)31-19)24-32-33-26(34(24)12-29-22)36-11-20(35)30-14-7-8-17(27)18(28)10-14/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,30,35).

What are the key properties of N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide?

N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide has a molecular weight of 571.56 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[[14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 4682290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).