4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide

C29H29N5O5S — CID 18450840

About 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide

4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 18450840) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
• PubChem CID: 18450840
• Molecular Formula: C29H29N5O5S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.19
• IUPAC Name: 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
• SMILES: COc1cc(-c2csc3c(C(=O)NCC(OC)OC)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C29H29N5O5S/c1-34-21-8-6-5-7-17(21)11-22(34)29(36)33-20-10-9-16(12-23(20)37-2)19-15-40-26-18(13-31-27(30)25(19)26)28(35)32-14-24(38-3)39-4/h5-13,15,24H,14H2,1-4H3,(H2,30,31)(H,32,35)(H,33,36)
• InChIKey: UAZYIOZIAGXLCO-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide?

The IUPAC name of 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide (CID 18450840) is 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide.

What is the SMILES notation for 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide?

The canonical SMILES for 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide is COc1cc(-c2csc3c(C(=O)NCC(OC)OC)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide?

The InChIKey is UAZYIOZIAGXLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-34-21-8-6-5-7-17(21)11-22(34)29(36)33-20-10-9-16(12-23(20)37-2)19-15-40-26-18(13-31-27(30)25(19)26)28(35)32-14-24(38-3)39-4/h5-13,15,24H,14H2,1-4H3,(H2,30,31)(H,32,35)(H,33,36).

What are the key properties of 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide?

4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 18450840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).