methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate

C15H15NO4S — CID 15166991

IUPACmethyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate
SMILESCOC(=O)CCSc1cc(C(=O)OC)nc2ccccc12
InChIInChI=1S/C15H15NO4S/c1-19-14(17)7-8-21-13-9-12(15(18)20-2)16-11-6-4-3-5-10(11)13/h3-6,9H,7-8H2,1-2H3
InChIKeyWXQPVTKOCGMCRQ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.68
Rot. Bonds5

About methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate

methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate (PubChem CID 15166991) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate
PubChem CID15166991
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Namemethyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate
SMILESCOC(=O)CCSc1cc(C(=O)OC)nc2ccccc12
InChIInChI=1S/C15H15NO4S/c1-19-14(17)7-8-21-13-9-12(15(18)20-2)16-11-6-4-3-5-10(11)13/h3-6,9H,7-8H2,1-2H3
InChIKeyWXQPVTKOCGMCRQ-UHFFFAOYSA-N
XLogP2.68
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate?
The IUPAC name of methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate (CID 15166991) is methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate?
The canonical SMILES for methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate is COC(=O)CCSc1cc(C(=O)OC)nc2ccccc12.
What is the InChIKey of methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate?
The InChIKey is WXQPVTKOCGMCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-19-14(17)7-8-21-13-9-12(15(18)20-2)16-11-6-4-3-5-10(11)13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate?
methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate is sourced from PubChem (CID 15166991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).