3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide

C31H29N3O3S — CID 3130352

IUPAC3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4cc(C)cc(C)c4)c(N)c23)cc1OC
InChIInChI=1S/C31H29N3O3S/c1-17-6-8-20(9-7-17)24-16-23(21-10-11-25(36-4)26(15-21)37-5)27-28(32)29(38-31(27)34-24)30(35)33-22-13-18(2)12-19(3)14-22/h6-16H,32H2,1-5H3,(H,33,35)
InChIKeyVMYZSGLDYRWLHF-UHFFFAOYSA-N
MW523.66 g/mol
LogP7.41
Rot. Bonds6

About 3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 3130352) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID3130352
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Name3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4cc(C)cc(C)c4)c(N)c23)cc1OC
InChIInChI=1S/C31H29N3O3S/c1-17-6-8-20(9-7-17)24-16-23(21-10-11-25(36-4)26(15-21)37-5)27-28(32)29(38-31(27)34-24)30(35)33-22-13-18(2)12-19(3)14-22/h6-16H,32H2,1-5H3,(H,33,35)
InChIKeyVMYZSGLDYRWLHF-UHFFFAOYSA-N
XLogP7.41
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 3130352) is 3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4cc(C)cc(C)c4)c(N)c23)cc1OC.
What is the InChIKey of 3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VMYZSGLDYRWLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-17-6-8-20(9-7-17)24-16-23(21-10-11-25(36-4)26(15-21)37-5)27-28(32)29(38-31(27)34-24)30(35)33-22-13-18(2)12-19(3)14-22/h6-16H,32H2,1-5H3,(H,33,35).
What are the key properties of 3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 3130352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).