3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate

C53H43N5O3S2 — CID 70113017

IUPAC3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCC(C)NC(=O)c1sc2nc(-c3cccc4ccccc34)cc(-c3ccccc3)c2c1N.CCOC(=O)c1sc2nc(-c3cccc4ccccc34)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C27H23N3OS.C26H20N2O2S/c1-16(2)29-26(31)25-24(28)23-21(18-9-4-3-5-10-18)15-22(30-27(23)32-25)20-14-8-12-17-11-6-7-13-19(17)20;1-2-30-26(29)24-23(27)22-20(17-9-4-3-5-10-17)15-21(28-25(22)31-24)19-14-8-12-16-11-6-7-13-18(16)19/h3-16H,28H2,1-2H3,(H,29,31);3-15H,2,27H2,1H3
InChIKeyKIEJKYJUBHYBAA-UHFFFAOYSA-N
MW862.09 g/mol
LogP13.05
Rot. Bonds8

About 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate

3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 70113017) has the molecular formula C53H43N5O3S2 and a molecular weight of 862.09 g/mol. Its IUPAC name is 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID70113017
Molecular FormulaC53H43N5O3S2
Molecular Weight862.09 g/mol
Exact Mass861.28
IUPAC Name3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCC(C)NC(=O)c1sc2nc(-c3cccc4ccccc34)cc(-c3ccccc3)c2c1N.CCOC(=O)c1sc2nc(-c3cccc4ccccc34)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C27H23N3OS.C26H20N2O2S/c1-16(2)29-26(31)25-24(28)23-21(18-9-4-3-5-10-18)15-22(30-27(23)32-25)20-14-8-12-17-11-6-7-13-19(17)20;1-2-30-26(29)24-23(27)22-20(17-9-4-3-5-10-17)15-21(28-25(22)31-24)19-14-8-12-16-11-6-7-13-18(16)19/h3-16H,28H2,1-2H3,(H,29,31);3-15H,2,27H2,1H3
InChIKeyKIEJKYJUBHYBAA-UHFFFAOYSA-N
XLogP13.05
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.09
LogP ≤ 513.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 70113017) is 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate is CC(C)NC(=O)c1sc2nc(-c3cccc4ccccc34)cc(-c3ccccc3)c2c1N.CCOC(=O)c1sc2nc(-c3cccc4ccccc34)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is KIEJKYJUBHYBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3OS.C26H20N2O2S/c1-16(2)29-26(31)25-24(28)23-21(18-9-4-3-5-10-18)15-22(30-27(23)32-25)20-14-8-12-17-11-6-7-13-19(17)20;1-2-30-26(29)24-23(27)22-20(17-9-4-3-5-10-17)15-21(28-25(22)31-24)19-14-8-12-16-11-6-7-13-18(16)19/h3-16H,28H2,1-2H3,(H,29,31);3-15H,2,27H2,1H3.
What are the key properties of 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate?
3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 862.09 g/mol, XLogP of 13.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-naphthalen-1-yl-4-phenyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide;ethyl 3-amino-6-naphthalen-1-yl-4-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70113017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).