methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate

C18H17BrN2O4S2 — CID 126565460

IUPACmethyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate
SMILESCOC(=O)[C@]12Cc3ccc(Br)cc3[C@@H]1N1C(=O)[C@]3(C)SSC1(C2)C(=O)N3C
InChIInChI=1S/C18H17BrN2O4S2/c1-16-13(22)21-12-11-6-10(19)5-4-9(11)7-17(12,15(24)25-3)8-18(21,27-26-16)14(23)20(16)2/h4-6,12H,7-8H2,1-3H3/t12-,16-,17-,18?/m0/s1
InChIKeyIFTRJHRHVSRAIE-DSHDYTRZSA-N
MW469.38 g/mol
LogP2.72
Rot. Bonds1

About methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate

methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate (PubChem CID 126565460) has the molecular formula C18H17BrN2O4S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate
PubChem CID126565460
Molecular FormulaC18H17BrN2O4S2
Molecular Weight469.38 g/mol
Exact Mass467.98
IUPAC Namemethyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate
SMILESCOC(=O)[C@]12Cc3ccc(Br)cc3[C@@H]1N1C(=O)[C@]3(C)SSC1(C2)C(=O)N3C
InChIInChI=1S/C18H17BrN2O4S2/c1-16-13(22)21-12-11-6-10(19)5-4-9(11)7-17(12,15(24)25-3)8-18(21,27-26-16)14(23)20(16)2/h4-6,12H,7-8H2,1-3H3/t12-,16-,17-,18?/m0/s1
InChIKeyIFTRJHRHVSRAIE-DSHDYTRZSA-N
XLogP2.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate with MolForge

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Related Compounds

(1S,3S,7S)-4-(3,4-dimethylphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 159893369
(3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 163657635
methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate
CID 126565458
(1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 134578564
methyl 5-bromo-2-methyl-1,3-dihydroindole-2-carboxylate
CID 117193320
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
CID 164686557
methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842825
methyl 1-(2-amino-5-bromophenyl)cyclopropane-1-carboxylate
CID 170008442
(1S)-6-bromo-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 79837956
methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472088
methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024

Frequently Asked Questions

What is the IUPAC name of methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate?
The IUPAC name of methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate (CID 126565460) is methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate.
What is the SMILES notation for methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate?
The canonical SMILES for methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate is COC(=O)[C@]12Cc3ccc(Br)cc3[C@@H]1N1C(=O)[C@]3(C)SSC1(C2)C(=O)N3C.
What is the InChIKey of methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate?
The InChIKey is IFTRJHRHVSRAIE-DSHDYTRZSA-N. The full InChI is InChI=1S/C18H17BrN2O4S2/c1-16-13(22)21-12-11-6-10(19)5-4-9(11)7-17(12,15(24)25-3)8-18(21,27-26-16)14(23)20(16)2/h4-6,12H,7-8H2,1-3H3/t12-,16-,17-,18?/m0/s1.
What are the key properties of methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate?
methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate is sourced from PubChem (CID 126565460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).