3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide

C26H19N5O3S2 — CID 146673698

IUPAC3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2sc3nc(-c4ccc([N+](=O)[O-])cc4)cc(-c4cccs4)c3c2N)cc1
InChIInChI=1S/C26H19N5O3S2/c1-15-4-6-16(7-5-15)14-28-30-25(32)24-23(27)22-19(21-3-2-12-35-21)13-20(29-26(22)36-24)17-8-10-18(11-9-17)31(33)34/h2-14H,27H2,1H3,(H,30,32)/b28-14+
InChIKeyOISOBJXNSXAIAI-CCVNUDIWSA-N
MW513.60 g/mol
LogP6.25
Rot. Bonds6

About 3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 146673698) has the molecular formula C26H19N5O3S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID146673698
Molecular FormulaC26H19N5O3S2
Molecular Weight513.60 g/mol
Exact Mass513.09
IUPAC Name3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2sc3nc(-c4ccc([N+](=O)[O-])cc4)cc(-c4cccs4)c3c2N)cc1
InChIInChI=1S/C26H19N5O3S2/c1-15-4-6-16(7-5-15)14-28-30-25(32)24-23(27)22-19(21-3-2-12-35-21)13-20(29-26(22)36-24)17-8-10-18(11-9-17)31(33)34/h2-14H,27H2,1H3,(H,30,32)/b28-14+
InChIKeyOISOBJXNSXAIAI-CCVNUDIWSA-N
XLogP6.25
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-N-(4-nitrophenyl)-6-(2-thienyl)-4-(trifluoromethyl)thieno[2,3-B]pyridine-2-carboxamide
CID 2941536
3-amino-4,6-dimethyl-N'-(2-thienylmethylene)thieno[2,3-b]pyridine-2-carbohydrazide
CID 9583968
3-amino-4,6-dimethyl-N'-(1-naphthylmethylene)thieno[2,3-b]pyridine-2-carbohydrazide
CID 9564690
2-[(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)carbonyl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
CID 11841101
3-amino-4,6-dimethyl-N'-(phenylmethylene)thieno[2,3-b]pyridine-2-carbohydrazide
CID 9583967
4-(4-Nitrophenyl)-11-thiophen-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 145958424
Pyrido(3',2':4,5)thieno(3,2-d)pyrimidin-4(3H)-one, 3-(((2-nitrophenyl)methylene)amino)-2,7,9-trimethyl-
CID 9588415
Pyrido(3',2':4,5)thieno(3,2-d)pyrimidin-4(3H)-one, 3-(((3-nitrophenyl)methylene)amino)-2,7,9-trimethyl-
CID 9588416
Pyrido(3',2':4,5)thieno(3,2-d)pyrimidin-4(3H)-one, 3-(((4-nitrophenyl)methylene)amino)-2,7,9-trimethyl-
CID 9588417
(3-Amino-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3-nitrophenyl)methanone
CID 44342700
3-amino-N-(4-nitrophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 145949654
3-amino-N-methyl-N-(4-nitrophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 145952892

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide (CID 146673698) is 3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(/C=N/NC(=O)c2sc3nc(-c4ccc([N+](=O)[O-])cc4)cc(-c4cccs4)c3c2N)cc1.
What is the InChIKey of 3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is OISOBJXNSXAIAI-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H19N5O3S2/c1-15-4-6-16(7-5-15)14-28-30-25(32)24-23(27)22-19(21-3-2-12-35-21)13-20(29-26(22)36-24)17-8-10-18(11-9-17)31(33)34/h2-14H,27H2,1H3,(H,30,32)/b28-14+.
What are the key properties of 3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-(4-methylphenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 146673698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).