ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate

C23H24ClN3O4S — CID 124775454

IUPACethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)N(C)C)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-5-30-21(29)13-6-9-15(10-7-13)27-22(32)25-19-16-12-14(24)8-11-17(16)31-23(27,2)18(19)20(28)26(3)4/h6-12,18-19H,5H2,1-4H3,(H,25,32)/t18-,19+,23+/m1/s1
InChIKeyGGQHQBDFGWVDOX-MSYCTHLASA-N
MW473.98 g/mol
LogP3.77
Rot. Bonds4

About ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate

ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate (PubChem CID 124775454) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate
PubChem CID124775454
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Nameethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)N(C)C)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-5-30-21(29)13-6-9-15(10-7-13)27-22(32)25-19-16-12-14(24)8-11-17(16)31-23(27,2)18(19)20(28)26(3)4/h6-12,18-19H,5H2,1-4H3,(H,25,32)/t18-,19+,23+/m1/s1
InChIKeyGGQHQBDFGWVDOX-MSYCTHLASA-N
XLogP3.77
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate with MolForge

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Related Compounds

(1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99720015
ethyl (1R,9S,13R)-4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98351464
ethyl 4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3698859
ethyl (1R,9S,13R)-4-chloro-10-(3-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98148702
ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 92694018
ethyl (1R,9S,13S)-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 98351434
4-chloro-N-(4-chlorophenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 53489522
(1R,9S,13R)-4-bromo-10-(4-fluorophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99735672
N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 3469371
(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98611756
10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4531442
ethyl (1R,9S,13R)-4-bromo-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate?
The IUPAC name of ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate (CID 124775454) is ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate?
The canonical SMILES for ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate is CCOC(=O)c1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)N(C)C)cc1.
What is the InChIKey of ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate?
The InChIKey is GGQHQBDFGWVDOX-MSYCTHLASA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-5-30-21(29)13-6-9-15(10-7-13)27-22(32)25-19-16-12-14(24)8-11-17(16)31-23(27,2)18(19)20(28)26(3)4/h6-12,18-19H,5H2,1-4H3,(H,25,32)/t18-,19+,23+/m1/s1.
What are the key properties of ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate?
ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate has a molecular weight of 473.98 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate is sourced from PubChem (CID 124775454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).