methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate

C19H21BrN2O5S — CID 126565543

IUPACmethyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CC23SC(C)(C(=O)N2[C@H]1c1cc(Br)ccc1OC)N(C)C3=O
InChIInChI=1S/C19H21BrN2O5S/c1-17(16(25)27-5)9-19-15(24)21(3)18(2,28-19)14(23)22(19)13(17)11-8-10(20)6-7-12(11)26-4/h6-8,13H,9H2,1-5H3/t13-,17-,18?,19?/m0/s1
InChIKeyDIXAWFZJESFOIZ-FFPGDZTESA-N
MW469.36 g/mol
LogP2.54
Rot. Bonds3

About methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate

methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate (PubChem CID 126565543) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate
PubChem CID126565543
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Namemethyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CC23SC(C)(C(=O)N2[C@H]1c1cc(Br)ccc1OC)N(C)C3=O
InChIInChI=1S/C19H21BrN2O5S/c1-17(16(25)27-5)9-19-15(24)21(3)18(2,28-19)14(23)22(19)13(17)11-8-10(20)6-7-12(11)26-4/h6-8,13H,9H2,1-5H3/t13-,17-,18?,19?/m0/s1
InChIKeyDIXAWFZJESFOIZ-FFPGDZTESA-N
XLogP2.54
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate (CID 126565543) is methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate is COC(=O)[C@@]1(C)CC23SC(C)(C(=O)N2[C@H]1c1cc(Br)ccc1OC)N(C)C3=O.
What is the InChIKey of methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
The InChIKey is DIXAWFZJESFOIZ-FFPGDZTESA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-17(16(25)27-5)9-19-15(24)21(3)18(2,28-19)14(23)22(19)13(17)11-8-10(20)6-7-12(11)26-4/h6-8,13H,9H2,1-5H3/t13-,17-,18?,19?/m0/s1.
What are the key properties of methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate has a molecular weight of 469.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(5-bromo-2-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate is sourced from PubChem (CID 126565543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).