4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid

C28H28N4O3S — CID 58706831

IUPAC4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid
SMILESCc1ccnc(Nc2cccc(-c3ccc(CN(Cc4ccc(C(=O)O)cc4)C(=O)C(C)C)s3)n2)c1
InChIInChI=1S/C28H28N4O3S/c1-18(2)27(33)32(16-20-7-9-21(10-8-20)28(34)35)17-22-11-12-24(36-22)23-5-4-6-25(30-23)31-26-15-19(3)13-14-29-26/h4-15,18H,16-17H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyUSSUQANLBWDFEL-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.14
Rot. Bonds9

About 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid

4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid (PubChem CID 58706831) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid
PubChem CID58706831
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid
SMILESCc1ccnc(Nc2cccc(-c3ccc(CN(Cc4ccc(C(=O)O)cc4)C(=O)C(C)C)s3)n2)c1
InChIInChI=1S/C28H28N4O3S/c1-18(2)27(33)32(16-20-7-9-21(10-8-20)28(34)35)17-22-11-12-24(36-22)23-5-4-6-25(30-23)31-26-15-19(3)13-14-29-26/h4-15,18H,16-17H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyUSSUQANLBWDFEL-UHFFFAOYSA-N
XLogP6.14
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid (CID 58706831) is 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid is Cc1ccnc(Nc2cccc(-c3ccc(CN(Cc4ccc(C(=O)O)cc4)C(=O)C(C)C)s3)n2)c1.
What is the InChIKey of 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid?
The InChIKey is USSUQANLBWDFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-18(2)27(33)32(16-20-7-9-21(10-8-20)28(34)35)17-22-11-12-24(36-22)23-5-4-6-25(30-23)31-26-15-19(3)13-14-29-26/h4-15,18H,16-17H2,1-3H3,(H,34,35)(H,29,30,31).
What are the key properties of 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid?
4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid has a molecular weight of 500.62 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methylpropanoyl-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58706831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).