methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate

C15H12N2O3S — CID 2607957

IUPACmethyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ncnc3ccccc23)o1
InChIInChI=1S/C15H12N2O3S/c1-19-15(18)13-7-6-10(20-13)8-21-14-11-4-2-3-5-12(11)16-9-17-14/h2-7,9H,8H2,1H3
InChIKeySRUCKTRKFOXPDQ-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.30
Rot. Bonds4

About methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate

methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate (PubChem CID 2607957) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate
PubChem CID2607957
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Namemethyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ncnc3ccccc23)o1
InChIInChI=1S/C15H12N2O3S/c1-19-15(18)13-7-6-10(20-13)8-21-14-11-4-2-3-5-12(11)16-9-17-14/h2-7,9H,8H2,1H3
InChIKeySRUCKTRKFOXPDQ-UHFFFAOYSA-N
XLogP3.30
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate (CID 2607957) is methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate is COC(=O)c1ccc(CSc2ncnc3ccccc23)o1.
What is the InChIKey of methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate?
The InChIKey is SRUCKTRKFOXPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-19-15(18)13-7-6-10(20-13)8-21-14-11-4-2-3-5-12(11)16-9-17-14/h2-7,9H,8H2,1H3.
What are the key properties of methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate?
methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(quinazolin-4-ylsulfanylmethyl)furan-2-carboxylate is sourced from PubChem (CID 2607957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).