(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate

C28H22N2O3S — CID 132557187

IUPAC(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Oc4ccc(C)cc4)c(N)c23)cc1
InChIInChI=1S/C28H22N2O3S/c1-17-8-12-21(13-9-17)33-28(31)26-25(29)24-22(18-10-14-20(32-2)15-11-18)16-23(30-27(24)34-26)19-6-4-3-5-7-19/h3-16H,29H2,1-2H3
InChIKeyXSMURLCRXFVYFR-UHFFFAOYSA-N
MW466.56 g/mol
LogP6.75
Rot. Bonds5

About (4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate

(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 132557187) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol. Its IUPAC name is (4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID132557187
Molecular FormulaC28H22N2O3S
Molecular Weight466.56 g/mol
Exact Mass466.14
IUPAC Name(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Oc4ccc(C)cc4)c(N)c23)cc1
InChIInChI=1S/C28H22N2O3S/c1-17-8-12-21(13-9-17)33-28(31)26-25(29)24-22(18-10-14-20(32-2)15-11-18)16-23(30-27(24)34-26)19-6-4-3-5-7-19/h3-16H,29H2,1-2H3
InChIKeyXSMURLCRXFVYFR-UHFFFAOYSA-N
XLogP6.75
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
3-amino-4-(4-methoxyphenyl)-N-(5-methyl-2-pyridinyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830129
3-amino-N-benzyl-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830081
3-amino-4-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23886209
3-amino-4,6-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 984123
3-amino-6-(4-methylphenyl)-N,N,4-triphenylthieno[2,3-b]pyridine-2-carboxamide
CID 3165376
N-(4-acetylphenyl)-3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3165281
3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 683021
3-amino-N-(2,5-dichlorophenyl)-6-(4-methoxyphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3129336
[3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
CID 1147313
[3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-thiophen-2-ylmethanone
CID 23859670

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of (4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 132557187) is (4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate is COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Oc4ccc(C)cc4)c(N)c23)cc1.
What is the InChIKey of (4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is XSMURLCRXFVYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3S/c1-17-8-12-21(13-9-17)33-28(31)26-25(29)24-22(18-10-14-20(32-2)15-11-18)16-23(30-27(24)34-26)19-6-4-3-5-7-19/h3-16H,29H2,1-2H3.
What are the key properties of (4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 132557187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).