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

IUPACtert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCc1c(Nc2c(C#N)cnc3sc(C=CC(=O)OC(C)(C)C)cc23)ccc2[nH]ccc12
InChIInChI=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)
InChIKeyIUDYTHUEVRMXFK-UHFFFAOYSA-N
MW430.53 g/mol
LogP6.06
Rot. Bonds4

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 Nametert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate
PubChem CID90909974
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Nametert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCc1c(Nc2c(C#N)cnc3sc(C=CC(=O)OC(C)(C)C)cc23)ccc2[nH]ccc12
InChIInChI=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)
InChIKeyIUDYTHUEVRMXFK-UHFFFAOYSA-N
XLogP6.06
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).