ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate

C31H24N4O2S — CID 10649541

IUPACethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3cn(-c4ccccc4)nc3-c3ccccc3)c2c1N
InChIInChI=1S/C31H24N4O2S/c1-2-37-31(36)29-27(32)26-23(18-25(33-30(26)38-29)20-12-6-3-7-13-20)24-19-35(22-16-10-5-11-17-22)34-28(24)21-14-8-4-9-15-21/h3-19H,2,32H2,1H3
InChIKeyDIKKUPFKTFLJFR-UHFFFAOYSA-N
MW516.63 g/mol
LogP7.24
Rot. Bonds6

About ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 10649541) has the molecular formula C31H24N4O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID10649541
Molecular FormulaC31H24N4O2S
Molecular Weight516.63 g/mol
Exact Mass516.16
IUPAC Nameethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3cn(-c4ccccc4)nc3-c3ccccc3)c2c1N
InChIInChI=1S/C31H24N4O2S/c1-2-37-31(36)29-27(32)26-23(18-25(33-30(26)38-29)20-12-6-3-7-13-20)24-19-35(22-16-10-5-11-17-22)34-28(24)21-14-8-4-9-15-21/h3-19H,2,32H2,1H3
InChIKeyDIKKUPFKTFLJFR-UHFFFAOYSA-N
XLogP7.24
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
ethyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 118727560
ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 981016
3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 683021
(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 132557187
ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3165825
(1-phenylpyrazol-4-yl)methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24686634
3-amino-N-(2-ethylphenyl)-6-(4-methylphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3165582
ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 2340402

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 10649541) is ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3cn(-c4ccccc4)nc3-c3ccccc3)c2c1N.
What is the InChIKey of ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is DIKKUPFKTFLJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O2S/c1-2-37-31(36)29-27(32)26-23(18-25(33-30(26)38-29)20-12-6-3-7-13-20)24-19-35(22-16-10-5-11-17-22)34-28(24)21-14-8-4-9-15-21/h3-19H,2,32H2,1H3.
What are the key properties of ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 516.63 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 10649541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).