methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate

C18H22N2O5S — CID 41246197

IUPACmethyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(=O)n(CCCO)c3c2CCCC3)o1
InChIInChI=1S/C18H22N2O5S/c1-24-17(22)15-8-7-12(25-15)11-26-16-13-5-2-3-6-14(13)20(9-4-10-21)18(23)19-16/h7-8,21H,2-6,9-11H2,1H3
InChIKeyUKPJPPRFJRVJKE-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.18
Rot. Bonds7

About methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 41246197) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID41246197
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namemethyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(=O)n(CCCO)c3c2CCCC3)o1
InChIInChI=1S/C18H22N2O5S/c1-24-17(22)15-8-7-12(25-15)11-26-16-13-5-2-3-6-14(13)20(9-4-10-21)18(23)19-16/h7-8,21H,2-6,9-11H2,1H3
InChIKeyUKPJPPRFJRVJKE-UHFFFAOYSA-N
XLogP2.18
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate (CID 41246197) is methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(=O)n(CCCO)c3c2CCCC3)o1.
What is the InChIKey of methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is UKPJPPRFJRVJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-24-17(22)15-8-7-12(25-15)11-26-16-13-5-2-3-6-14(13)20(9-4-10-21)18(23)19-16/h7-8,21H,2-6,9-11H2,1H3.
What are the key properties of methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 41246197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).