ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C25H25Cl3N4O3S — CID 87940796

About ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 87940796) has the molecular formula C25H25Cl3N4O3S and a molecular weight of 567.93 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 87940796
• Molecular Formula: C25H25Cl3N4O3S
• Molecular Weight: 567.93 g/mol
• Exact Mass: 566.07
• IUPAC Name: ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cc(C(S)CC)c(Cl)cn1
• InChI: InChI=1S/C25H25Cl3N4O3S/c1-3-21(36)16-10-22(30-13-17(16)26)32-20(25(34)35-4-2)9-14-5-7-15(8-6-14)31-24(33)23-18(27)11-29-12-19(23)28/h5-8,10-13,20-21,36H,3-4,9H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: TWKHOKBTJCYHQB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 93.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.93
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 87940796) is ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

What is the SMILES notation for ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cc(C(S)CC)c(Cl)cn1.

What is the InChIKey of ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The InChIKey is TWKHOKBTJCYHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N4O3S/c1-3-21(36)16-10-22(30-13-17(16)26)32-20(25(34)35-4-2)9-14-5-7-15(8-6-14)31-24(33)23-18(27)11-29-12-19(23)28/h5-8,10-13,20-21,36H,3-4,9H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 567.93 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 87940796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).