3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide

C26H21N7O2S — CID 23743002

IUPAC3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4cc(=O)n(-c5ccccc5)[nH]4)c(N)c23)cc1
InChIInChI=1S/C26H21N7O2S/c1-2-14-8-10-15(11-9-14)20-17(13-27)24(29)31-26-21(20)22(28)23(36-26)25(35)30-18-12-19(34)33(32-18)16-6-4-3-5-7-16/h3-12,32H,2,28H2,1H3,(H2,29,31)(H,30,35)
InChIKeyLGHJITSCQPGVFY-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.29
Rot. Bonds5

About 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23743002) has the molecular formula C26H21N7O2S and a molecular weight of 495.57 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID23743002
Molecular FormulaC26H21N7O2S
Molecular Weight495.57 g/mol
Exact Mass495.15
IUPAC Name3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4cc(=O)n(-c5ccccc5)[nH]4)c(N)c23)cc1
InChIInChI=1S/C26H21N7O2S/c1-2-14-8-10-15(11-9-14)20-17(13-27)24(29)31-26-21(20)22(28)23(36-26)25(35)30-18-12-19(34)33(32-18)16-6-4-3-5-7-16/h3-12,32H,2,28H2,1H3,(H2,29,31)(H,30,35)
InChIKeyLGHJITSCQPGVFY-UHFFFAOYSA-N
XLogP4.29
TPSA155.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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-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-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23998046
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-(pyridin-3-ylmethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23970171
3,6-diamino-N-butan-2-yl-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830075
3,6-diamino-N-(5-chloro-2-pyridinyl)-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 19059793
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
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-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
3-amino-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 23858449
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-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 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) is 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide is CCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4cc(=O)n(-c5ccccc5)[nH]4)c(N)c23)cc1.
What is the InChIKey of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is LGHJITSCQPGVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O2S/c1-2-14-8-10-15(11-9-14)20-17(13-27)24(29)31-26-21(20)22(28)23(36-26)25(35)30-18-12-19(34)33(32-18)16-6-4-3-5-7-16/h3-12,32H,2,28H2,1H3,(H2,29,31)(H,30,35).
What are the key properties of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 4.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23743002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).