tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate

C24H22N4O2S — CID 90909974

About tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate

tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate (PubChem CID 90909974) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate
• PubChem CID: 90909974
• Molecular Formula: C24H22N4O2S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.15
• IUPAC Name: tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate
• SMILES: Cc1c(Nc2c(C#N)cnc3sc(C=CC(=O)OC(C)(C)C)cc23)ccc2[nH]ccc12
• InChI: InChI=1S/C24H22N4O2S/c1-14-17-9-10-26-20(17)7-6-19(14)28-22-15(12-25)13-27-23-18(22)11-16(31-23)5-8-21(29)30-24(2,3)4/h5-11,13,26H,1-4H3,(H,27,28)
• InChIKey: IUDYTHUEVRMXFK-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate?

The IUPAC name of tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate (CID 90909974) is tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate.

What is the SMILES notation for tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate?

The canonical SMILES for tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate is Cc1c(Nc2c(C#N)cnc3sc(C=CC(=O)OC(C)(C)C)cc23)ccc2[nH]ccc12.

What is the InChIKey of tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate?

The InChIKey is IUDYTHUEVRMXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-14-17-9-10-26-20(17)7-6-19(14)28-22-15(12-25)13-27-23-18(22)11-16(31-23)5-8-21(29)30-24(2,3)4/h5-11,13,26H,1-4H3,(H,27,28).

What are the key properties of tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate?

tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate has a molecular weight of 430.53 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 90909974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).