N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C30H30ClN3O3S — CID 20948076

About N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 20948076) has the molecular formula C30H30ClN3O3S and a molecular weight of 548.11 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 20948076
• Molecular Formula: C30H30ClN3O3S
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.17
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1cc(OC)c(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(C)c2)cc1Cl
• InChI: InChI=1S/C30H30ClN3O3S/c1-18-8-6-9-19(14-18)28-24-11-7-13-33(24)29-21(20-10-4-5-12-27(20)38-29)17-34(28)30(35)32-23-15-22(31)25(36-2)16-26(23)37-3/h6-9,11,13-16,28H,4-5,10,12,17H2,1-3H3,(H,32,35)
• InChIKey: CKPNTPHXRRQCQK-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 20948076) is N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1cc(OC)c(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(C)c2)cc1Cl.

What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is CKPNTPHXRRQCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3S/c1-18-8-6-9-19(14-18)28-24-11-7-13-33(24)29-21(20-10-4-5-12-27(20)38-29)17-34(28)30(35)32-23-15-22(31)25(36-2)16-26(23)37-3/h6-9,11,13-16,28H,4-5,10,12,17H2,1-3H3,(H,32,35).

What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 548.11 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 20948076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).