methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate

C14H14ClNO2S — CID 14836268

IUPACmethyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C14H14ClNO2S/c1-16-6-5-8-10(15)3-4-11-12(8)9(7-16)13(19-11)14(17)18-2/h3-4H,5-7H2,1-2H3
InChIKeyMWWUDRXAJODDPV-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.33
Rot. Bonds1

About methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate

methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate (PubChem CID 14836268) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
PubChem CID14836268
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Namemethyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C14H14ClNO2S/c1-16-6-5-8-10(15)3-4-11-12(8)9(7-16)13(19-11)14(17)18-2/h3-4H,5-7H2,1-2H3
InChIKeyMWWUDRXAJODDPV-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-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 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The IUPAC name of methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate (CID 14836268) is methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The canonical SMILES for methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate is COC(=O)c1sc2ccc(Cl)c3c2c1CN(C)CC3.
What is the InChIKey of methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The InChIKey is MWWUDRXAJODDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-16-6-5-8-10(15)3-4-11-12(8)9(7-16)13(19-11)14(17)18-2/h3-4H,5-7H2,1-2H3.
What are the key properties of methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate has a molecular weight of 295.79 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate is sourced from PubChem (CID 14836268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).