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

C29H29N5O3S — CID 100582648

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

2-methoxy-N-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide (PubChem CID 100582648) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-methoxy-N-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide
• PubChem CID: 100582648
• Molecular Formula: C29H29N5O3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.20
• IUPAC Name: 2-methoxy-N-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OC)cc2)cc1C
• InChI: InChI=1S/C29H29N5O3S/c1-19-17-21(11-14-23(19)31-26(35)18-36-2)34-28(27(32-29(34)38)24-7-4-5-15-30-24)25-8-6-16-33(25)20-9-12-22(37-3)13-10-20/h4-17,27-28H,18H2,1-3H3,(H,31,35)(H,32,38)/t27-,28+/m1/s1
• InChIKey: HEAKVHMDPRKROF-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-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

The IUPAC name of 2-methoxy-N-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide (CID 100582648) is 2-methoxy-N-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide.

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

The canonical SMILES for 2-methoxy-N-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OC)cc2)cc1C.

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

The InChIKey is HEAKVHMDPRKROF-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-19-17-21(11-14-23(19)31-26(35)18-36-2)34-28(27(32-29(34)38)24-7-4-5-15-30-24)25-8-6-16-33(25)20-9-12-22(37-3)13-10-20/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-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

2-methoxy-N-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]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-[4-[(4S,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide is sourced from PubChem (CID 100582648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).