2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C29H29N5O3S — CID 100588411

About 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100588411) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100588411
• Molecular Formula: C29H29N5O3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.20
• IUPAC Name: 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)ccc1OC
• InChI: InChI=1S/C29H29N5O3S/c1-19-9-4-5-11-23(19)33-16-8-12-24(33)28-27(21-10-6-7-15-30-21)32-29(38)34(28)20-13-14-25(37-3)22(17-20)31-26(35)18-36-2/h4-17,27-28H,18H2,1-3H3,(H,31,35)(H,32,38)/t27-,28+/m1/s1
• InChIKey: DJUWFZHUOJYKMQ-IZLXSDGUSA-N
• XLogP: 4.95
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100588411) is 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)ccc1OC.

What is the InChIKey of 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is DJUWFZHUOJYKMQ-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-19-9-4-5-11-23(19)33-16-8-12-24(33)28-27(21-10-6-7-15-30-21)32-29(38)34(28)20-13-14-25(37-3)22(17-20)31-26(35)18-36-2/h4-17,27-28H,18H2,1-3H3,(H,31,35)(H,32,38)/t27-,28+/m1/s1.

What are the key properties of 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 527.65 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100588411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).