(7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C31H31N3O4S — CID 98317188

About (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 98317188) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-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: (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 98317188
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc3c(c2)OCCO3)CCCC4)cc1
• InChI: InChI=1S/C31H31N3O4S/c1-2-36-22-12-9-20(10-13-22)29-25-7-5-15-33(25)30-24(23-6-3-4-8-28(23)39-30)19-34(29)31(35)32-21-11-14-26-27(18-21)38-17-16-37-26/h5,7,9-15,18,29H,2-4,6,8,16-17,19H2,1H3,(H,32,35)/t29-/m0/s1
• InChIKey: XHEXNZJXIGQEBL-LJAQVGFWSA-N
• XLogP: 6.72
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-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 (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 98317188) is (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-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 (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-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 (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc3c(c2)OCCO3)CCCC4)cc1.

What is the InChIKey of (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-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 XHEXNZJXIGQEBL-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-2-36-22-12-9-20(10-13-22)29-25-7-5-15-33(25)30-24(23-6-3-4-8-28(23)39-30)19-34(29)31(35)32-21-11-14-26-27(18-21)38-17-16-37-26/h5,7,9-15,18,29H,2-4,6,8,16-17,19H2,1H3,(H,32,35)/t29-/m0/s1.

What are the key properties of (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-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 541.67 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-ethoxyphenyl)-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 98317188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).