4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine

C39H26BrN5S2 — CID 157285002

IUPAC4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine
SMILESN#Cc1csc2c(-c3cccc(-c4ccccc4)c3)cnc(N)c12.Nc1ncc(-c2cccc(-c3ccccc3)c2)c2scc(Br)c12
InChIInChI=1S/C20H13N3S.C19H13BrN2S/c21-10-16-12-24-19-17(11-23-20(22)18(16)19)15-8-4-7-14(9-15)13-5-2-1-3-6-13;20-16-11-23-18-15(10-22-19(21)17(16)18)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-9,11-12H,(H2,22,23);1-11H,(H2,21,22)
InChIKeyBACUXFVGWBUOPF-UHFFFAOYSA-N
MW708.71 g/mol
LogP11.06
Rot. Bonds4

About 4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine

4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine (PubChem CID 157285002) has the molecular formula C39H26BrN5S2 and a molecular weight of 708.71 g/mol. Its IUPAC name is 4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine
PubChem CID157285002
Molecular FormulaC39H26BrN5S2
Molecular Weight708.71 g/mol
Exact Mass707.08
IUPAC Name4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine
SMILESN#Cc1csc2c(-c3cccc(-c4ccccc4)c3)cnc(N)c12.Nc1ncc(-c2cccc(-c3ccccc3)c2)c2scc(Br)c12
InChIInChI=1S/C20H13N3S.C19H13BrN2S/c21-10-16-12-24-19-17(11-23-20(22)18(16)19)15-8-4-7-14(9-15)13-5-2-1-3-6-13;20-16-11-23-18-15(10-22-19(21)17(16)18)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-9,11-12H,(H2,22,23);1-11H,(H2,21,22)
InChIKeyBACUXFVGWBUOPF-UHFFFAOYSA-N
XLogP11.06
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3-methylsulfonylphenyl)-3-phenylthieno[3,2-c]pyridin-4-amine
CID 141322450
3-bromo-7-iodothieno[3,2-c]pyridin-4-amine
CID 18450791
2-[4-cyano-3-[4-cyano-3-[4-cyano-3-[4-cyano-3-(4-cyano-3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzonitrile
CID 100933714
2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile
CID 142732591
2-(3-phenylphenyl)benzene-1,3,5-tricarbonitrile
CID 126496826
2-amino-4-[3-(4-chlorophenyl)phenyl]-6-phenylpyridine-3-carbonitrile
CID 139222472
3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile
CID 164528974
5-(3-bromophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 118855835
(E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile
CID 141110438
5-amino-7-bromo-1-benzothiophene-3-carbonitrile
CID 131030863
2-phenyl-5-pyridin-4-ylpyridine-3-carbonitrile
CID 102437645
4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(3-phenylphenyl)benzonitrile
CID 70134318

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of 4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine (CID 157285002) is 4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for 4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for 4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine is N#Cc1csc2c(-c3cccc(-c4ccccc4)c3)cnc(N)c12.Nc1ncc(-c2cccc(-c3ccccc3)c2)c2scc(Br)c12.
What is the InChIKey of 4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is BACUXFVGWBUOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3S.C19H13BrN2S/c21-10-16-12-24-19-17(11-23-20(22)18(16)19)15-8-4-7-14(9-15)13-5-2-1-3-6-13;20-16-11-23-18-15(10-22-19(21)17(16)18)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-9,11-12H,(H2,22,23);1-11H,(H2,21,22).
What are the key properties of 4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine?
4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 708.71 g/mol, XLogP of 11.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(3-phenylphenyl)thieno[3,2-c]pyridine-3-carbonitrile;3-bromo-7-(3-phenylphenyl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 157285002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).