3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C22H25N5OS — CID 23914302

IUPAC3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)NC(C)(C)CC)c(N)c23)cc1
InChIInChI=1S/C22H25N5OS/c1-5-12-7-9-13(10-8-12)15-14(11-23)19(25)26-21-16(15)17(24)18(29-21)20(28)27-22(3,4)6-2/h7-10H,5-6,24H2,1-4H3,(H2,25,26)(H,27,28)
InChIKeyAHWJEIJWGLCNBX-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.48
Rot. Bonds5

About 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23914302) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID23914302
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)NC(C)(C)CC)c(N)c23)cc1
InChIInChI=1S/C22H25N5OS/c1-5-12-7-9-13(10-8-12)15-14(11-23)19(25)26-21-16(15)17(24)18(29-21)20(28)27-22(3,4)6-2/h7-10H,5-6,24H2,1-4H3,(H2,25,26)(H,27,28)
InChIKeyAHWJEIJWGLCNBX-UHFFFAOYSA-N
XLogP4.48
TPSA117.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23914346
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23970171
3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23830110
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23970218
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23743002
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23998046
3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23970118
3,6-diamino-N-butan-2-yl-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830075
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-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 23914302) is 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is CCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)NC(C)(C)CC)c(N)c23)cc1.
What is the InChIKey of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is AHWJEIJWGLCNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-5-12-7-9-13(10-8-12)15-14(11-23)19(25)26-21-16(15)17(24)18(29-21)20(28)27-22(3,4)6-2/h7-10H,5-6,24H2,1-4H3,(H2,25,26)(H,27,28).
What are the key properties of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23914302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).