ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate

C24H25N5O3S — CID 23971329

IUPACethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc3nc(N)c(C#N)c(-c4ccc(C)cc4)c3c2N)CC1
InChIInChI=1S/C24H25N5O3S/c1-3-32-24(31)15-8-10-29(11-9-15)23(30)20-19(26)18-17(14-6-4-13(2)5-7-14)16(12-25)21(27)28-22(18)33-20/h4-7,15H,3,8-11,26H2,1-2H3,(H2,27,28)
InChIKeyDJUJDCRBGUPFGJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.72
Rot. Bonds4

About ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 23971329) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate
PubChem CID23971329
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Nameethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc3nc(N)c(C#N)c(-c4ccc(C)cc4)c3c2N)CC1
InChIInChI=1S/C24H25N5O3S/c1-3-32-24(31)15-8-10-29(11-9-15)23(30)20-19(26)18-17(14-6-4-13(2)5-7-14)16(12-25)21(27)28-22(18)33-20/h4-7,15H,3,8-11,26H2,1-2H3,(H2,27,28)
InChIKeyDJUJDCRBGUPFGJ-UHFFFAOYSA-N
XLogP3.72
TPSA135.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 23802457
3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 3360132
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-N-[(4-methylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23942252
3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 23887480
ethyl 1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylate
CID 39080805
3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 21232655
3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 1070240
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23914302
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate (CID 23971329) is ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2sc3nc(N)c(C#N)c(-c4ccc(C)cc4)c3c2N)CC1.
What is the InChIKey of ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is DJUJDCRBGUPFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-3-32-24(31)15-8-10-29(11-9-15)23(30)20-19(26)18-17(14-6-4-13(2)5-7-14)16(12-25)21(27)28-22(18)33-20/h4-7,15H,3,8-11,26H2,1-2H3,(H2,27,28).
What are the key properties of ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 23971329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).