methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate

C19H15ClN2O5S — CID 92705519

IUPACmethyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cn2c3c(ccc(Cl)c3c1=O)O[C@@H](C)C2
InChIInChI=1S/C19H15ClN2O5S/c1-9-7-22-8-10(16(23)14-11(20)3-4-13(27-9)15(14)22)18(24)21-12-5-6-28-17(12)19(25)26-2/h3-6,8-9H,7H2,1-2H3,(H,21,24)/t9-/m0/s1
InChIKeyUAKZXIQZGGNKRD-VIFPVBQESA-N
MW418.86 g/mol
LogP3.54
Rot. Bonds3

About methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 92705519) has the molecular formula C19H15ClN2O5S and a molecular weight of 418.86 g/mol. Its IUPAC name is methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate
PubChem CID92705519
Molecular FormulaC19H15ClN2O5S
Molecular Weight418.86 g/mol
Exact Mass418.04
IUPAC Namemethyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cn2c3c(ccc(Cl)c3c1=O)O[C@@H](C)C2
InChIInChI=1S/C19H15ClN2O5S/c1-9-7-22-8-10(16(23)14-11(20)3-4-13(27-9)15(14)22)18(24)21-12-5-6-28-17(12)19(25)26-2/h3-6,8-9H,7H2,1-2H3,(H,21,24)/t9-/m0/s1
InChIKeyUAKZXIQZGGNKRD-VIFPVBQESA-N
XLogP3.54
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate (CID 92705519) is methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cn2c3c(ccc(Cl)c3c1=O)O[C@@H](C)C2.
What is the InChIKey of methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is UAKZXIQZGGNKRD-VIFPVBQESA-N. The full InChI is InChI=1S/C19H15ClN2O5S/c1-9-7-22-8-10(16(23)14-11(20)3-4-13(27-9)15(14)22)18(24)21-12-5-6-28-17(12)19(25)26-2/h3-6,8-9H,7H2,1-2H3,(H,21,24)/t9-/m0/s1.
What are the key properties of methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 418.86 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 92705519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).