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

C25H29N3O3S — CID 92749816

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

(7S)-N-(2,5-dimethoxyphenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92749816) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is (7S)-N-(2,5-dimethoxyphenyl)-7-ethyl-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-(2,5-dimethoxyphenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92749816
• Molecular Formula: C25H29N3O3S
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.19
• IUPAC Name: (7S)-N-(2,5-dimethoxyphenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CC[C@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1cc(OC)ccc1OC)CCCC3
• InChI: InChI=1S/C25H29N3O3S/c1-4-20-21-9-7-13-27(21)24-18(17-8-5-6-10-23(17)32-24)15-28(20)25(29)26-19-14-16(30-2)11-12-22(19)31-3/h7,9,11-14,20H,4-6,8,10,15H2,1-3H3,(H,26,29)/t20-/m0/s1
• InChIKey: IXQVAURKPQCBFO-FQEVSTJZSA-N
• XLogP: 5.93
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,5-dimethoxyphenyl)-7-ethyl-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-(2,5-dimethoxyphenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92749816) is (7S)-N-(2,5-dimethoxyphenyl)-7-ethyl-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-(2,5-dimethoxyphenyl)-7-ethyl-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-(2,5-dimethoxyphenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CC[C@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1cc(OC)ccc1OC)CCCC3.

What is the InChIKey of (7S)-N-(2,5-dimethoxyphenyl)-7-ethyl-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 IXQVAURKPQCBFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-4-20-21-9-7-13-27(21)24-18(17-8-5-6-10-23(17)32-24)15-28(20)25(29)26-19-14-16(30-2)11-12-22(19)31-3/h7,9,11-14,20H,4-6,8,10,15H2,1-3H3,(H,26,29)/t20-/m0/s1.

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

(7S)-N-(2,5-dimethoxyphenyl)-7-ethyl-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 451.59 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2,5-dimethoxyphenyl)-7-ethyl-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 92749816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).