N-(2-methoxy-5-methylphenyl)-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

C30H31N3O2S — CID 20948082

About N-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-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 20948082) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-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: 20948082
• Molecular Formula: C30H31N3O2S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.21
• IUPAC Name: N-(2-methoxy-5-methylphenyl)-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: COc1ccc(C)cc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cccc(C)c1
• InChI: InChI=1S/C30H31N3O2S/c1-19-8-6-9-21(16-19)28-25-11-7-15-32(25)29-23(22-10-4-5-12-27(22)36-29)18-33(28)30(34)31-24-17-20(2)13-14-26(24)35-3/h6-9,11,13-17,28H,4-5,10,12,18H2,1-3H3,(H,31,34)
• InChIKey: RKMFJDSWSNGWGO-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-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 20948082) is N-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-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 COc1ccc(C)cc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cccc(C)c1.

What is the InChIKey of N-(2-methoxy-5-methylphenyl)-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 RKMFJDSWSNGWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-19-8-6-9-21(16-19)28-25-11-7-15-32(25)29-23(22-10-4-5-12-27(22)36-29)18-33(28)30(34)31-24-17-20(2)13-14-26(24)35-3/h6-9,11,13-17,28H,4-5,10,12,18H2,1-3H3,(H,31,34).

What are the key properties of N-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-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 497.66 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-methylphenyl)-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 20948082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).