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

C31H31N3O4S — CID 98220755

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

ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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 98220755) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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: ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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: 98220755
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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: CCOC(=O)c1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C31H31N3O4S/c1-3-38-30(35)21-8-6-9-22(18-21)32-31(36)34-19-25-24-10-4-5-12-27(24)39-29(25)33-17-7-11-26(33)28(34)20-13-15-23(37-2)16-14-20/h6-9,11,13-18,28H,3-5,10,12,19H2,1-2H3,(H,32,36)/t28-/m1/s1
• InChIKey: ZZUNQCOTFBWVDU-MUUNZHRXSA-N
• XLogP: 6.74
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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 ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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 98220755) is ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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 ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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 ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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 CCOC(=O)c1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2ccc(OC)cc2)c1.

What is the InChIKey of ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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 ZZUNQCOTFBWVDU-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-3-38-30(35)21-8-6-9-22(18-21)32-31(36)34-19-25-24-10-4-5-12-27(24)39-29(25)33-17-7-11-26(33)28(34)20-13-15-23(37-2)16-14-20/h6-9,11,13-18,28H,3-5,10,12,19H2,1-2H3,(H,32,36)/t28-/m1/s1.

What are the key properties of ethyl 3-[[(7R)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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 541.67 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(7R)-7-(4-methoxyphenyl)-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 98220755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).