tert-butyl 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]acetate

C24H25ClN2O3S — CID 72945553

IUPACtert-butyl 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]acetate
SMILESCc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C24H25ClN2O3S/c1-12-14(3)31-23-19(12)21(15-7-9-16(25)10-8-15)26-17(11-18(28)29-24(4,5)6)22-20(23)13(2)27-30-22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
InChIKeyCJTVZWXEXYPYBQ-KRWDZBQOSA-N
MW457.00 g/mol
LogP6.61
Rot. Bonds3

About tert-butyl 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]acetate

tert-butyl 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]acetate (PubChem CID 72945553) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is tert-butyl 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]acetate.

Molecular Properties

Compound Nametert-butyl 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]acetate
PubChem CID72945553
Molecular FormulaC24H25ClN2O3S
Molecular Weight457.00 g/mol
Exact Mass456.13
IUPAC Nametert-butyl 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]acetate
SMILESCc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C24H25ClN2O3S/c1-12-14(3)31-23-19(12)21(15-7-9-16(25)10-8-15)26-17(11-18(28)29-24(4,5)6)22-20(23)13(2)27-30-22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
InChIKeyCJTVZWXEXYPYBQ-KRWDZBQOSA-N
XLogP6.61
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]acetate?
The IUPAC name of tert-butyl 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]acetate (CID 72945553) is tert-butyl 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]acetate.
What is the SMILES notation for tert-butyl 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]acetate?
The canonical SMILES for tert-butyl 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]acetate is Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 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]acetate?
The InChIKey is CJTVZWXEXYPYBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25ClN2O3S/c1-12-14(3)31-23-19(12)21(15-7-9-16(25)10-8-15)26-17(11-18(28)29-24(4,5)6)22-20(23)13(2)27-30-22/h7-10,17H,11H2,1-6H3/t17-/m0/s1.
What are the key properties of tert-butyl 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]acetate?
tert-butyl 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]acetate has a molecular weight of 457.00 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]acetate is sourced from PubChem (CID 72945553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).