methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate

C30H29N3O3S — CID 46340426

About methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate

methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate (PubChem CID 46340426) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
• PubChem CID: 46340426
• Molecular Formula: C30H29N3O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.19
• IUPAC Name: methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1ccc(C)cc1
• InChI: InChI=1S/C30H29N3O3S/c1-19-13-15-20(16-14-19)27-25-11-7-17-32(25)28-23(21-8-4-6-12-26(21)37-28)18-33(27)30(35)31-24-10-5-3-9-22(24)29(34)36-2/h3,5,7,9-11,13-17,27H,4,6,8,12,18H2,1-2H3,(H,31,35)
• InChIKey: VCKBKCIFUSBGEB-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate (CID 46340426) is methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1ccc(C)cc1.

What is the InChIKey of methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The InChIKey is VCKBKCIFUSBGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-19-13-15-20(16-14-19)27-25-11-7-17-32(25)28-23(21-8-4-6-12-26(21)37-28)18-33(27)30(35)31-24-10-5-3-9-22(24)29(34)36-2/h3,5,7,9-11,13-17,27H,4,6,8,12,18H2,1-2H3,(H,31,35).

What are the key properties of methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate has a molecular weight of 511.65 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate is sourced from PubChem (CID 46340426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).