3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide

C23H26N8OS — CID 52920590

IUPAC3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
SMILESCN(C)CCNc1cc(-c2ccccc2)c2c(N)c(C(=O)N/N=C/c3cncn3C)sc2n1
InChIInChI=1S/C23H26N8OS/c1-30(2)10-9-26-18-11-17(15-7-5-4-6-8-15)19-20(24)21(33-23(19)28-18)22(32)29-27-13-16-12-25-14-31(16)3/h4-8,11-14H,9-10,24H2,1-3H3,(H,26,28)(H,29,32)/b27-13+
InChIKeyZHJGRATWVYGUMB-UVHMKAGCSA-N
MW462.58 g/mol
LogP3.02
Rot. Bonds8

About 3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 52920590) has the molecular formula C23H26N8OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID52920590
Molecular FormulaC23H26N8OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
SMILESCN(C)CCNc1cc(-c2ccccc2)c2c(N)c(C(=O)N/N=C/c3cncn3C)sc2n1
InChIInChI=1S/C23H26N8OS/c1-30(2)10-9-26-18-11-17(15-7-5-4-6-8-15)19-20(24)21(33-23(19)28-18)22(32)29-27-13-16-12-25-14-31(16)3/h4-8,11-14H,9-10,24H2,1-3H3,(H,26,28)(H,29,32)/b27-13+
InChIKeyZHJGRATWVYGUMB-UVHMKAGCSA-N
XLogP3.02
TPSA113.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide
CID 20823952
[(7R)-4-(4-Amino-5-methylthieno[2,3-d]pyrimidin-2-yl)hexahydro-7-methyl-1H-1,4-diazepin-1-yl][2-(2H-1,2,3-triazol-2-yl)phenyl]-methanone
CID 24965291
4-(4-thieno[2,3-d]pyrimidinylamino)-N-(4-((4-methyl-1-piperazinyl)methyl)phenyl)-1H-3-pyrazole carboxamide
CID 72194525
2-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}acetamide
CID 25093453
3-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}propanamide
CID 25093455
1-methyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469815
4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 72195453
N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-4-((6-methylthieno[2,3-d]pyrimidin-4-yl)amino)-1H-pyrazole-3-carboxamide
CID 72195454
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1H-pyrazole-5-carboxamide
CID 72195457
[(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86302552
[(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90656176
[(7R)-4-(4-amino-5-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90656177

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 52920590) is 3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide is CN(C)CCNc1cc(-c2ccccc2)c2c(N)c(C(=O)N/N=C/c3cncn3C)sc2n1.
What is the InChIKey of 3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is ZHJGRATWVYGUMB-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H26N8OS/c1-30(2)10-9-26-18-11-17(15-7-5-4-6-8-15)19-20(24)21(33-23(19)28-18)22(32)29-27-13-16-12-25-14-31(16)3/h4-8,11-14H,9-10,24H2,1-3H3,(H,26,28)(H,29,32)/b27-13+.
What are the key properties of 3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 52920590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).