3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide

C29H26N4O3S2 — CID 15989821

IUPAC3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide
SMILESCOc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4cccs4)c3c2N)c1
InChIInChI=1S/C29H26N4O3S2/c1-15-10-11-20(16(2)13-15)33-27(34)22-17(3)31-29-24(23(22)21-9-6-12-37-21)25(30)26(38-29)28(35)32-18-7-5-8-19(14-18)36-4/h5-14H,30H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyPHKLUMGOCGUVAD-UHFFFAOYSA-N
MW542.69 g/mol
LogP7.05
Rot. Bonds6

About 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide

3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide (PubChem CID 15989821) has the molecular formula C29H26N4O3S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide
PubChem CID15989821
Molecular FormulaC29H26N4O3S2
Molecular Weight542.69 g/mol
Exact Mass542.14
IUPAC Name3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide
SMILESCOc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4cccs4)c3c2N)c1
InChIInChI=1S/C29H26N4O3S2/c1-15-10-11-20(16(2)13-15)33-27(34)22-17(3)31-29-24(23(22)21-9-6-12-37-21)25(30)26(38-29)28(35)32-18-7-5-8-19(14-18)36-4/h5-14H,30H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyPHKLUMGOCGUVAD-UHFFFAOYSA-N
XLogP7.05
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The IUPAC name of 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide (CID 15989821) is 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide.
What is the SMILES notation for 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The canonical SMILES for 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide is COc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4cccs4)c3c2N)c1.
What is the InChIKey of 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The InChIKey is PHKLUMGOCGUVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S2/c1-15-10-11-20(16(2)13-15)33-27(34)22-17(3)31-29-24(23(22)21-9-6-12-37-21)25(30)26(38-29)28(35)32-18-7-5-8-19(14-18)36-4/h5-14H,30H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide?
3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide has a molecular weight of 542.69 g/mol, XLogP of 7.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 15989821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).