methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate

C29H29N5O6S — CID 91663797

About methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate

methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate (PubChem CID 91663797) has the molecular formula C29H29N5O6S and a molecular weight of 575.65 g/mol. Its IUPAC name is methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate.

Molecular Properties

• Compound Name: methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate
• PubChem CID: 91663797
• Molecular Formula: C29H29N5O6S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.18
• IUPAC Name: methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate
• SMILES: COC(=O)CC=S(C)(=O)NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccn2)c1
• InChI: InChI=1S/C29H29N5O6S/c1-19-5-4-6-22(15-19)33-29(37)32-21-7-9-23(10-8-21)40-24-11-13-30-26(17-24)25-16-20(18-31-25)28(36)34-41(3,38)14-12-27(35)39-2/h4-11,13-18,31H,12H2,1-3H3,(H2,32,33,37)(H,34,36,38)
• InChIKey: CRHBZPLOTMMEGI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 151.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate?

The IUPAC name of methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate (CID 91663797) is methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate.

What is the SMILES notation for methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate?

The canonical SMILES for methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate is COC(=O)CC=S(C)(=O)NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccn2)c1.

What is the InChIKey of methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate?

The InChIKey is CRHBZPLOTMMEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6S/c1-19-5-4-6-22(15-19)33-29(37)32-21-7-9-23(10-8-21)40-24-11-13-30-26(17-24)25-16-20(18-31-25)28(36)34-41(3,38)14-12-27(35)39-2/h4-11,13-18,31H,12H2,1-3H3,(H2,32,33,37)(H,34,36,38).

What are the key properties of methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate?

methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate has a molecular weight of 575.65 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate is sourced from PubChem (CID 91663797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).