methyl 4-[[(7R)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate

C25H27N3O3S — CID 92891672

About methyl 4-[[(7R)-7-ethyl-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-[[(7R)-7-ethyl-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 92891672) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is methyl 4-[[(7R)-7-ethyl-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-[[(7R)-7-ethyl-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: 92891672
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: methyl 4-[[(7R)-7-ethyl-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: CC[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccc(C(=O)OC)cc1)CCCC3
• InChI: InChI=1S/C25H27N3O3S/c1-3-20-21-8-6-14-27(21)23-19(18-7-4-5-9-22(18)32-23)15-28(20)25(30)26-17-12-10-16(11-13-17)24(29)31-2/h6,8,10-14,20H,3-5,7,9,15H2,1-2H3,(H,26,30)/t20-/m1/s1
• InChIKey: UJBXTQBDTAYNSF-HXUWFJFHSA-N
• XLogP: 5.70
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(7R)-7-ethyl-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-[[(7R)-7-ethyl-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 92891672) is methyl 4-[[(7R)-7-ethyl-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-[[(7R)-7-ethyl-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-[[(7R)-7-ethyl-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 CC[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccc(C(=O)OC)cc1)CCCC3.

What is the InChIKey of methyl 4-[[(7R)-7-ethyl-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 UJBXTQBDTAYNSF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-3-20-21-8-6-14-27(21)23-19(18-7-4-5-9-22(18)32-23)15-28(20)25(30)26-17-12-10-16(11-13-17)24(29)31-2/h6,8,10-14,20H,3-5,7,9,15H2,1-2H3,(H,26,30)/t20-/m1/s1.

What are the key properties of methyl 4-[[(7R)-7-ethyl-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-[[(7R)-7-ethyl-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 449.58 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(7R)-7-ethyl-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 92891672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).