ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate

C37H29N5O4S2 — CID 23249050

IUPACethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cccc(-c4cc(-c5ccccc5)c5c(N)c(C(=O)OCC)sc5n4)n3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C37H29N5O4S2/c1-3-45-36(43)32-30(38)28-22(20-12-7-5-8-13-20)18-26(41-34(28)47-32)24-16-11-17-25(40-24)27-19-23(21-14-9-6-10-15-21)29-31(39)33(37(44)46-4-2)48-35(29)42-27/h5-19H,3-4,38-39H2,1-2H3
InChIKeyAONMLAXKJNNYIU-UHFFFAOYSA-N
MW671.80 g/mol
LogP8.49
Rot. Bonds8

About ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 23249050) has the molecular formula C37H29N5O4S2 and a molecular weight of 671.80 g/mol. Its IUPAC name is ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID23249050
Molecular FormulaC37H29N5O4S2
Molecular Weight671.80 g/mol
Exact Mass671.17
IUPAC Nameethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cccc(-c4cc(-c5ccccc5)c5c(N)c(C(=O)OCC)sc5n4)n3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C37H29N5O4S2/c1-3-45-36(43)32-30(38)28-22(20-12-7-5-8-13-20)18-26(41-34(28)47-32)24-16-11-17-25(40-24)27-19-23(21-14-9-6-10-15-21)29-31(39)33(37(44)46-4-2)48-35(29)42-27/h5-19H,3-4,38-39H2,1-2H3
InChIKeyAONMLAXKJNNYIU-UHFFFAOYSA-N
XLogP8.49
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 334460
Methyl 3-amino-4,6-dimethylthieno(2,3-b)pyridine-2-carboxylate
CID 753694
3-Amino-6-(4-fluorophenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 3255800
3-Amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 1215283
2,2-dimethyl-5-phenyl-10-thioxo-4,9,10,11-tetrahydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(2H)-one
CID 1395543
Methyl 3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 2838748
Ethyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 690223
ethyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 712868
Ethyl 3-amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 753891
Methyl 4-({[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]carbonyl}amino)benzoate
CID 1006899
Ethenyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 691782
Methyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 613092

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 23249050) is ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(-c3cccc(-c4cc(-c5ccccc5)c5c(N)c(C(=O)OCC)sc5n4)n3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is AONMLAXKJNNYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5O4S2/c1-3-45-36(43)32-30(38)28-22(20-12-7-5-8-13-20)18-26(41-34(28)47-32)24-16-11-17-25(40-24)27-19-23(21-14-9-6-10-15-21)29-31(39)33(37(44)46-4-2)48-35(29)42-27/h5-19H,3-4,38-39H2,1-2H3.
What are the key properties of ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 671.80 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-[6-(3-amino-2-ethoxycarbonyl-4-phenylthieno[2,3-b]pyridin-6-yl)-2-pyridinyl]-4-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 23249050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).