methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C28H22Cl4N6O3S — CID 10283228

About methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 10283228) has the molecular formula C28H22Cl4N6O3S and a molecular weight of 664.40 g/mol. Its IUPAC name is methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 10283228
• Molecular Formula: C28H22Cl4N6O3S
• Molecular Weight: 664.40 g/mol
• Exact Mass: 662.02
• IUPAC Name: methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)/N=C(\N)Nc1ccccc1Sc1c(Cl)cncc1Cl
• InChI: InChI=1S/C28H22Cl4N6O3S/c1-41-27(40)22(10-15-6-8-16(9-7-15)36-26(39)24-17(29)11-34-12-18(24)30)38-28(33)37-21-4-2-3-5-23(21)42-25-19(31)13-35-14-20(25)32/h2-9,11-14,22H,10H2,1H3,(H,36,39)(H3,33,37,38)/t22-/m0/s1
• InChIKey: WVLVJNRYMFZETK-QFIPXVFZSA-N
• XLogP: 7.00
• TPSA: 131.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.40
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 10283228) is methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)/N=C(\N)Nc1ccccc1Sc1c(Cl)cncc1Cl.

What is the InChIKey of methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The InChIKey is WVLVJNRYMFZETK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H22Cl4N6O3S/c1-41-27(40)22(10-15-6-8-16(9-7-15)36-26(39)24-17(29)11-34-12-18(24)30)38-28(33)37-21-4-2-3-5-23(21)42-25-19(31)13-35-14-20(25)32/h2-9,11-14,22H,10H2,1H3,(H,36,39)(H3,33,37,38)/t22-/m0/s1.

What are the key properties of methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 664.40 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 10283228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).