N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide

C32H23Cl2N5O4S — CID 90767981

About N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide

N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide (PubChem CID 90767981) has the molecular formula C32H23Cl2N5O4S and a molecular weight of 644.54 g/mol. Its IUPAC name is N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide
• PubChem CID: 90767981
• Molecular Formula: C32H23Cl2N5O4S
• Molecular Weight: 644.54 g/mol
• Exact Mass: 643.08
• IUPAC Name: N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide
• SMILES: C=S(=O)(NC(=O)c1ccncc1)c1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C32H23Cl2N5O4S/c1-44(43,39-31(41)22-14-16-35-17-15-22)28-5-3-2-4-25(28)20-6-8-21(9-7-20)30(40)37-27-12-10-23(33)18-26(27)32(42)38-29-13-11-24(34)19-36-29/h2-19H,1H2,(H,37,40)(H,36,38,42)(H,39,41,43)
• InChIKey: SMUKNWGLOSJBNA-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 130.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.54
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide?

The IUPAC name of N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide (CID 90767981) is N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide?

The canonical SMILES for N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide is C=S(=O)(NC(=O)c1ccncc1)c1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1.

What is the InChIKey of N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide?

The InChIKey is SMUKNWGLOSJBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2N5O4S/c1-44(43,39-31(41)22-14-16-35-17-15-22)28-5-3-2-4-25(28)20-6-8-21(9-7-20)30(40)37-27-12-10-23(33)18-26(27)32(42)38-29-13-11-24(34)19-36-29/h2-19H,1H2,(H,37,40)(H,36,38,42)(H,39,41,43).

What are the key properties of N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide?

N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide has a molecular weight of 644.54 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide is sourced from PubChem (CID 90767981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).