ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

About ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 98280523) has the molecular formula C26H24ClN3O6S and a molecular weight of 542.01 g/mol. Its IUPAC name is ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Name	ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID	98280523
Molecular Formula	C26H24ClN3O6S
Molecular Weight	542.01 g/mol
Exact Mass	541.11
IUPAC Name	ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILES	CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c2)N3)C1
InChI	InChI=1S/C26H24ClN3O6S/c1-3-35-26(33)30-11-10-17-20(13-30)37-24-21(17)23(31)28-22(29-24)15-6-9-18(19(12-15)34-2)36-25(32)14-4-7-16(27)8-5-14/h4-9,12,22,29H,3,10-11,13H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKey	ZIXCOKCPCNRTHU-QFIPXVFZSA-N
XLogP	5.00
TPSA	106.20 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.01
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The IUPAC name of ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 98280523) is ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

What is the SMILES notation for ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The canonical SMILES for ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c2)N3)C1.

What is the InChIKey of ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The InChIKey is ZIXCOKCPCNRTHU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24ClN3O6S/c1-3-35-26(33)30-11-10-17-20(13-30)37-24-21(17)23(31)28-22(29-24)15-6-9-18(19(12-15)34-2)36-25(32)14-4-7-16(27)8-5-14/h4-9,12,22,29H,3,10-11,13H2,1-2H3,(H,28,31)/t22-/m0/s1.

What are the key properties of ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 542.01 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 98280523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).