methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate

C19H15NO3S — CID 100934646

IUPACmethyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate
SMILESCOC(=O)C1C[C@@]23Sc4ccccc4N2C(=O)c2ccccc2[C@@H]13
InChIInChI=1S/C19H15NO3S/c1-23-18(22)13-10-19-16(13)11-6-2-3-7-12(11)17(21)20(19)14-8-4-5-9-15(14)24-19/h2-9,13,16H,10H2,1H3/t13?,16-,19-/m0/s1
InChIKeyISFXSIKMRLMNFV-AKXHCULNSA-N
MW337.40 g/mol
LogP3.43
Rot. Bonds1

About methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate

methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate (PubChem CID 100934646) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate
PubChem CID100934646
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Namemethyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate
SMILESCOC(=O)C1C[C@@]23Sc4ccccc4N2C(=O)c2ccccc2[C@@H]13
InChIInChI=1S/C19H15NO3S/c1-23-18(22)13-10-19-16(13)11-6-2-3-7-12(11)17(21)20(19)14-8-4-5-9-15(14)24-19/h2-9,13,16H,10H2,1H3/t13?,16-,19-/m0/s1
InChIKeyISFXSIKMRLMNFV-AKXHCULNSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate?
The IUPAC name of methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate (CID 100934646) is methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate.
What is the SMILES notation for methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate?
The canonical SMILES for methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate is COC(=O)C1C[C@@]23Sc4ccccc4N2C(=O)c2ccccc2[C@@H]13.
What is the InChIKey of methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate?
The InChIKey is ISFXSIKMRLMNFV-AKXHCULNSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-23-18(22)13-10-19-16(13)11-6-2-3-7-12(11)17(21)20(19)14-8-4-5-9-15(14)24-19/h2-9,13,16H,10H2,1H3/t13?,16-,19-/m0/s1.
What are the key properties of methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate?
methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate is sourced from PubChem (CID 100934646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).