2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide

C24H25ClN2O3S — CID 126673310

IUPAC2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1O[C@@H](c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2cn(C)c(=O)cc21
InChIInChI=1S/C24H25ClN2O3S/c1-5-26-20(28)11-19-17-10-21(29)27(4)12-18(17)24-22(13(2)14(3)31-24)23(30-19)15-6-8-16(25)9-7-15/h6-10,12,19,23H,5,11H2,1-4H3,(H,26,28)/t19-,23-/m0/s1
InChIKeyJOBYLMMKNZGZPE-CVDCTZTESA-N
MW457.00 g/mol
LogP5.07
Rot. Bonds4

About 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide

2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide (PubChem CID 126673310) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide
PubChem CID126673310
Molecular FormulaC24H25ClN2O3S
Molecular Weight457.00 g/mol
Exact Mass456.13
IUPAC Name2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1O[C@@H](c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2cn(C)c(=O)cc21
InChIInChI=1S/C24H25ClN2O3S/c1-5-26-20(28)11-19-17-10-21(29)27(4)12-18(17)24-22(13(2)14(3)31-24)23(30-19)15-6-8-16(25)9-7-15/h6-10,12,19,23H,5,11H2,1-4H3,(H,26,28)/t19-,23-/m0/s1
InChIKeyJOBYLMMKNZGZPE-CVDCTZTESA-N
XLogP5.07
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide?
The IUPAC name of 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide (CID 126673310) is 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1O[C@@H](c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2cn(C)c(=O)cc21.
What is the InChIKey of 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide?
The InChIKey is JOBYLMMKNZGZPE-CVDCTZTESA-N. The full InChI is InChI=1S/C24H25ClN2O3S/c1-5-26-20(28)11-19-17-10-21(29)27(4)12-18(17)24-22(13(2)14(3)31-24)23(30-19)15-6-8-16(25)9-7-15/h6-10,12,19,23H,5,11H2,1-4H3,(H,26,28)/t19-,23-/m0/s1.
What are the key properties of 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide?
2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide has a molecular weight of 457.00 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-8-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10-tetraen-9-yl]-N-ethylacetamide is sourced from PubChem (CID 126673310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).