methyl 4-chloro-2-[[7-(3-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

C30H28ClN3O3S — CID 20948079

About methyl 4-chloro-2-[[7-(3-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 4-chloro-2-[[7-(3-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 20948079) has the molecular formula C30H28ClN3O3S and a molecular weight of 546.09 g/mol. Its IUPAC name is methyl 4-chloro-2-[[7-(3-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 4-chloro-2-[[7-(3-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: 20948079
• Molecular Formula: C30H28ClN3O3S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.15
• IUPAC Name: methyl 4-chloro-2-[[7-(3-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)c1ccc(Cl)cc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cccc(C)c1
• InChI: InChI=1S/C30H28ClN3O3S/c1-18-7-5-8-19(15-18)27-25-10-6-14-33(25)28-23(21-9-3-4-11-26(21)38-28)17-34(27)30(36)32-24-16-20(31)12-13-22(24)29(35)37-2/h5-8,10,12-16,27H,3-4,9,11,17H2,1-2H3,(H,32,36)
• InChIKey: XLSDGRKGDOWWGL-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[7-(3-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 4-chloro-2-[[7-(3-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 20948079) is methyl 4-chloro-2-[[7-(3-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 4-chloro-2-[[7-(3-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 4-chloro-2-[[7-(3-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)c1ccc(Cl)cc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cccc(C)c1.

What is the InChIKey of methyl 4-chloro-2-[[7-(3-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 XLSDGRKGDOWWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3S/c1-18-7-5-8-19(15-18)27-25-10-6-14-33(25)28-23(21-9-3-4-11-26(21)38-28)17-34(27)30(36)32-24-16-20(31)12-13-22(24)29(35)37-2/h5-8,10,12-16,27H,3-4,9,11,17H2,1-2H3,(H,32,36).

What are the key properties of methyl 4-chloro-2-[[7-(3-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 4-chloro-2-[[7-(3-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 546.09 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-2-[[7-(3-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 20948079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).