prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C22H21ClN2O4S — CID 98611859

IUPACprop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@]1(C)Oc1c(OC)cccc12
InChIInChI=1S/C22H21ClN2O4S/c1-4-12-28-20(26)17-18-15-6-5-7-16(27-3)19(15)29-22(17,2)25(21(30)24-18)14-10-8-13(23)9-11-14/h4-11,17-18H,1,12H2,2-3H3,(H,24,30)/t17-,18-,22-/m0/s1
InChIKeySACUKKGZXJUUEC-SPEDKVCISA-N
MW444.94 g/mol
LogP4.24
Rot. Bonds5

About prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98611859) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID98611859
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Nameprop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@]1(C)Oc1c(OC)cccc12
InChIInChI=1S/C22H21ClN2O4S/c1-4-12-28-20(26)17-18-15-6-5-7-16(27-3)19(15)29-22(17,2)25(21(30)24-18)14-10-8-13(23)9-11-14/h4-11,17-18H,1,12H2,2-3H3,(H,24,30)/t17-,18-,22-/m0/s1
InChIKeySACUKKGZXJUUEC-SPEDKVCISA-N
XLogP4.24
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98611859) is prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@]1(C)Oc1c(OC)cccc12.
What is the InChIKey of prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is SACUKKGZXJUUEC-SPEDKVCISA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-4-12-28-20(26)17-18-15-6-5-7-16(27-3)19(15)29-22(17,2)25(21(30)24-18)14-10-8-13(23)9-11-14/h4-11,17-18H,1,12H2,2-3H3,(H,24,30)/t17-,18-,22-/m0/s1.
What are the key properties of prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 444.94 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 98611859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).