4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide

C30H33N5O3S — CID 15989812

IUPAC4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
SMILESCCC(C)NC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccc(NC(C)=O)cc3)c2c1N
InChIInChI=1S/C30H33N5O3S/c1-7-17(4)32-29(38)27-26(31)25-24(20-9-11-21(12-10-20)34-19(6)36)23(18(5)33-30(25)39-27)28(37)35-22-13-8-15(2)14-16(22)3/h8-14,17H,7,31H2,1-6H3,(H,32,38)(H,34,36)(H,35,37)
InChIKeyCMVADEVKRBVJFL-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.21
Rot. Bonds7

About 4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide

4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide (PubChem CID 15989812) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
PubChem CID15989812
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
SMILESCCC(C)NC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccc(NC(C)=O)cc3)c2c1N
InChIInChI=1S/C30H33N5O3S/c1-7-17(4)32-29(38)27-26(31)25-24(20-9-11-21(12-10-20)34-19(6)36)23(18(5)33-30(25)39-27)28(37)35-22-13-8-15(2)14-16(22)3/h8-14,17H,7,31H2,1-6H3,(H,32,38)(H,34,36)(H,35,37)
InChIKeyCMVADEVKRBVJFL-UHFFFAOYSA-N
XLogP6.21
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The IUPAC name of 4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide (CID 15989812) is 4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide.
What is the SMILES notation for 4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The canonical SMILES for 4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide is CCC(C)NC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccc(NC(C)=O)cc3)c2c1N.
What is the InChIKey of 4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The InChIKey is CMVADEVKRBVJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-7-17(4)32-29(38)27-26(31)25-24(20-9-11-21(12-10-20)34-19(6)36)23(18(5)33-30(25)39-27)28(37)35-22-13-8-15(2)14-16(22)3/h8-14,17H,7,31H2,1-6H3,(H,32,38)(H,34,36)(H,35,37).
What are the key properties of 4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide has a molecular weight of 543.69 g/mol, XLogP of 6.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-3-amino-2-N-butan-2-yl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 15989812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).