2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine

C43H39N7S9 — CID 175632760

About 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine

2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine (PubChem CID 175632760) has the molecular formula C43H39N7S9 and a molecular weight of 942.44 g/mol. Its IUPAC name is 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine.

Molecular Properties

• Compound Name: 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine
• PubChem CID: 175632760
• Molecular Formula: C43H39N7S9
• Molecular Weight: 942.44 g/mol
• Exact Mass: 941.08
• IUPAC Name: 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine
• SMILES: CC(C)CS1(CC(C)C)c2cc(-c3cnc(-c4cc5sc(C(C)C)cc5s4)c4nsnc34)sc2-c2sc(-c3cnc(-c4cc5sc(N(C)C)cc5s4)c4nsnc34)cc21
• InChI: InChI=1S/C43H39N7S9/c1-19(2)17-59(18-20(3)4)33-12-25(22-15-44-38(40-36(22)46-57-48-40)31-10-28-27(52-31)9-24(51-28)21(5)6)55-42(33)43-34(59)13-26(56-43)23-16-45-39(41-37(23)47-58-49-41)32-11-29-30(53-32)14-35(54-29)50(7)8/h9-16,19-21H,17-18H2,1-8H3
• InChIKey: GEIYRNMIFQNIEZ-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 80.58 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.44
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine?

The IUPAC name of 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine (CID 175632760) is 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine.

What is the SMILES notation for 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine?

The canonical SMILES for 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine is CC(C)CS1(CC(C)C)c2cc(-c3cnc(-c4cc5sc(C(C)C)cc5s4)c4nsnc34)sc2-c2sc(-c3cnc(-c4cc5sc(N(C)C)cc5s4)c4nsnc34)cc21.

What is the InChIKey of 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine?

The InChIKey is GEIYRNMIFQNIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N7S9/c1-19(2)17-59(18-20(3)4)33-12-25(22-15-44-38(40-36(22)46-57-48-40)31-10-28-27(52-31)9-24(51-28)21(5)6)55-42(33)43-34(59)13-26(56-43)23-16-45-39(41-37(23)47-58-49-41)32-11-29-30(53-32)14-35(54-29)50(7)8/h9-16,19-21H,17-18H2,1-8H3.

What are the key properties of 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine?

2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine has a molecular weight of 942.44 g/mol, XLogP of 15.53, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[7,7-bis(2-methylpropyl)-10-[4-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-dimethylthieno[3,2-b]thiophen-5-amine is sourced from PubChem (CID 175632760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).