3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

C21H21N5O4S — CID 23997955

IUPAC3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESC=CCNC(=O)c1sc2nc(N)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)c2c1N
InChIInChI=1S/C21H21N5O4S/c1-5-6-25-20(27)18-16(23)15-14(11(9-22)19(24)26-21(15)31-18)10-7-12(28-2)17(30-4)13(8-10)29-3/h5,7-8H,1,6,23H2,2-4H3,(H2,24,26)(H,25,27)
InChIKeyBKVNOLQQQDBFFJ-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.94
Rot. Bonds7

About 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23997955) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID23997955
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESC=CCNC(=O)c1sc2nc(N)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)c2c1N
InChIInChI=1S/C21H21N5O4S/c1-5-6-25-20(27)18-16(23)15-14(11(9-22)19(24)26-21(15)31-18)10-7-12(28-2)17(30-4)13(8-10)29-3/h5,7-8H,1,6,23H2,2-4H3,(H2,24,26)(H,25,27)
InChIKeyBKVNOLQQQDBFFJ-UHFFFAOYSA-N
XLogP2.94
TPSA145.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-diamino-5-cyano-N-[(4-methylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23942252
3,6-diamino-5-cyano-N-(6-methyl-2-pyridinyl)-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23998000
3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23998043
3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
3,6-diamino-5-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 23970173
3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23830110
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23914302
3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 6618684
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23970171
3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide
CID 67348331
3,6-diamino-N-butan-2-yl-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830075

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 23997955) is 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is C=CCNC(=O)c1sc2nc(N)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)c2c1N.
What is the InChIKey of 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is BKVNOLQQQDBFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-5-6-25-20(27)18-16(23)15-14(11(9-22)19(24)26-21(15)31-18)10-7-12(28-2)17(30-4)13(8-10)29-3/h5,7-8H,1,6,23H2,2-4H3,(H2,24,26)(H,25,27).
What are the key properties of 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23997955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).