3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide

C31H27ClN4O3S — CID 15988097

IUPAC3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4ccc(Cl)cc4)c3c2N)cc1
InChIInChI=1S/C31H27ClN4O3S/c1-16-5-14-23(17(2)15-16)36-29(37)24-18(3)34-31-26(25(24)19-6-8-20(32)9-7-19)27(33)28(40-31)30(38)35-21-10-12-22(39-4)13-11-21/h5-15H,33H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyKMXMDHMNYCXYAS-UHFFFAOYSA-N
MW571.10 g/mol
LogP7.64
Rot. Bonds6

About 3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide

3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide (PubChem CID 15988097) has the molecular formula C31H27ClN4O3S and a molecular weight of 571.10 g/mol. Its IUPAC name is 3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
PubChem CID15988097
Molecular FormulaC31H27ClN4O3S
Molecular Weight571.10 g/mol
Exact Mass570.15
IUPAC Name3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4ccc(Cl)cc4)c3c2N)cc1
InChIInChI=1S/C31H27ClN4O3S/c1-16-5-14-23(17(2)15-16)36-29(37)24-18(3)34-31-26(25(24)19-6-8-20(32)9-7-19)27(33)28(40-31)30(38)35-21-10-12-22(39-4)13-11-21/h5-15H,33H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyKMXMDHMNYCXYAS-UHFFFAOYSA-N
XLogP7.64
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.10
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The IUPAC name of 3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide (CID 15988097) is 3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide.
What is the SMILES notation for 3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The canonical SMILES for 3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide is COc1ccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4ccc(Cl)cc4)c3c2N)cc1.
What is the InChIKey of 3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The InChIKey is KMXMDHMNYCXYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O3S/c1-16-5-14-23(17(2)15-16)36-29(37)24-18(3)34-31-26(25(24)19-6-8-20(32)9-7-19)27(33)28(40-31)30(38)35-21-10-12-22(39-4)13-11-21/h5-15H,33H2,1-4H3,(H,35,38)(H,36,37).
What are the key properties of 3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide has a molecular weight of 571.10 g/mol, XLogP of 7.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 15988097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).