2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide

C31H33N5O3S — CID 100581031

About 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide

2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide (PubChem CID 100581031) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide
• PubChem CID: 100581031
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(OC)c3)c2C)cc1C
• InChI: InChI=1S/C31H33N5O3S/c1-19-15-23(12-13-26(19)33-28(37)18-38-4)36-30(29(34-31(36)40)27-11-6-7-14-32-27)25-16-20(2)35(21(25)3)22-9-8-10-24(17-22)39-5/h6-17,29-30H,18H2,1-5H3,(H,33,37)(H,34,40)/t29-,30+/m1/s1
• InChIKey: WBIHFNHDXSEWPN-IHLOFXLRSA-N
• XLogP: 5.57
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

The IUPAC name of 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide (CID 100581031) is 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(OC)c3)c2C)cc1C.

What is the InChIKey of 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

The InChIKey is WBIHFNHDXSEWPN-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-19-15-23(12-13-26(19)33-28(37)18-38-4)36-30(29(34-31(36)40)27-11-6-7-14-32-27)25-16-20(2)35(21(25)3)22-9-8-10-24(17-22)39-5/h6-17,29-30H,18H2,1-5H3,(H,33,37)(H,34,40)/t29-,30+/m1/s1.

What are the key properties of 2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide has a molecular weight of 555.70 g/mol, XLogP of 5.57, 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,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide is sourced from PubChem (CID 100581031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).