2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide

C22H22ClN3O2S — CID 57344431

IUPAC2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIInChI=1S/C22H22ClN3O2S/c1-5-24-17(27)10-16-21-19(12(3)26-28-21)22-18(11(2)13(4)29-22)20(25-16)14-6-8-15(23)9-7-14/h6-9,16H,5,10H2,1-4H3,(H,24,27)/t16-/m0/s1
InChIKeyBEBIPBFPYIYAQJ-INIZCTEOSA-N
MW427.96 g/mol
LogP5.40
Rot. Bonds4

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide (PubChem CID 57344431) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide
PubChem CID57344431
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIInChI=1S/C22H22ClN3O2S/c1-5-24-17(27)10-16-21-19(12(3)26-28-21)22-18(11(2)13(4)29-22)20(25-16)14-6-8-15(23)9-7-14/h6-9,16H,5,10H2,1-4H3,(H,24,27)/t16-/m0/s1
InChIKeyBEBIPBFPYIYAQJ-INIZCTEOSA-N
XLogP5.40
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide (CID 57344431) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide?
The InChIKey is BEBIPBFPYIYAQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-5-24-17(27)10-16-21-19(12(3)26-28-21)22-18(11(2)13(4)29-22)20(25-16)14-6-8-15(23)9-7-14/h6-9,16H,5,10H2,1-4H3,(H,24,27)/t16-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide?
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide has a molecular weight of 427.96 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-ethylacetamide is sourced from PubChem (CID 57344431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).