methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate

C25H24ClN5O4S — CID 21021794

About methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate

methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate (PubChem CID 21021794) has the molecular formula C25H24ClN5O4S and a molecular weight of 526.02 g/mol. Its IUPAC name is methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate
• PubChem CID: 21021794
• Molecular Formula: C25H24ClN5O4S
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.12
• IUPAC Name: methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
• InChI: InChI=1S/C25H24ClN5O4S/c1-31(2)23(27)15-4-6-16(7-5-15)24(33)29-20-10-9-18(36-14-22(32)35-3)12-19(20)25(34)30-21-11-8-17(26)13-28-21/h4-13,27H,14H2,1-3H3,(H,29,33)(H,28,30,34)/b27-23-
• InChIKey: NMPGPLPJZMYMKV-VYIQYICTSA-N
• XLogP: 4.39
• TPSA: 124.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	4.39
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 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate?

The IUPAC name of methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate (CID 21021794) is methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate.

What is the SMILES notation for methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate?

The canonical SMILES for methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate is [H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.

What is the InChIKey of methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate?

The InChIKey is NMPGPLPJZMYMKV-VYIQYICTSA-N. The full InChI is InChI=1S/C25H24ClN5O4S/c1-31(2)23(27)15-4-6-16(7-5-15)24(33)29-20-10-9-18(36-14-22(32)35-3)12-19(20)25(34)30-21-11-8-17(26)13-28-21/h4-13,27H,14H2,1-3H3,(H,29,33)(H,28,30,34)/b27-23-.

What are the key properties of methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate?

methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate has a molecular weight of 526.02 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 21021794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).