methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate

C18H19FN2O4S2 — CID 126551539

IUPACmethyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CC23C(=O)N(C)C(C)(C(=O)N2C1c1ccc(F)cc1)S3=S
InChIInChI=1S/C18H19FN2O4S2/c1-16(15(24)25-4)9-18-14(23)20(3)17(2,27(18)26)13(22)21(18)12(16)10-5-7-11(19)8-6-10/h5-8,12H,9H2,1-4H3/t12?,16-,17?,18?,27?/m0/s1
InChIKeyPAUOLEUEXASJBW-ORIOHWEQSA-N
MW410.49 g/mol
LogP1.26
Rot. Bonds2

About methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate

methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate (PubChem CID 126551539) has the molecular formula C18H19FN2O4S2 and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate
PubChem CID126551539
Molecular FormulaC18H19FN2O4S2
Molecular Weight410.49 g/mol
Exact Mass410.08
IUPAC Namemethyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CC23C(=O)N(C)C(C)(C(=O)N2C1c1ccc(F)cc1)S3=S
InChIInChI=1S/C18H19FN2O4S2/c1-16(15(24)25-4)9-18-14(23)20(3)17(2,27(18)26)13(22)21(18)12(16)10-5-7-11(19)8-6-10/h5-8,12H,9H2,1-4H3/t12?,16-,17?,18?,27?/m0/s1
InChIKeyPAUOLEUEXASJBW-ORIOHWEQSA-N
XLogP1.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
The IUPAC name of methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate (CID 126551539) is methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
The canonical SMILES for methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate is COC(=O)[C@@]1(C)CC23C(=O)N(C)C(C)(C(=O)N2C1c1ccc(F)cc1)S3=S.
What is the InChIKey of methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
The InChIKey is PAUOLEUEXASJBW-ORIOHWEQSA-N. The full InChI is InChI=1S/C18H19FN2O4S2/c1-16(15(24)25-4)9-18-14(23)20(3)17(2,27(18)26)13(22)21(18)12(16)10-5-7-11(19)8-6-10/h5-8,12H,9H2,1-4H3/t12?,16-,17?,18?,27?/m0/s1.
What are the key properties of methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate is sourced from PubChem (CID 126551539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).