methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate

C15H11ClN2O5S — CID 23119850

IUPACmethyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-n2c(=O)[nH]c3cccc(CO)c3c2=O)c(Cl)s1
InChIInChI=1S/C15H11ClN2O5S/c1-23-14(21)10-5-9(12(16)24-10)18-13(20)11-7(6-19)3-2-4-8(11)17-15(18)22/h2-5,19H,6H2,1H3,(H,17,22)
InChIKeyPJJPCJKPWDCLJB-UHFFFAOYSA-N
MW366.78 g/mol
LogP1.67
Rot. Bonds3

About methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate

methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate (PubChem CID 23119850) has the molecular formula C15H11ClN2O5S and a molecular weight of 366.78 g/mol. Its IUPAC name is methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate
PubChem CID23119850
Molecular FormulaC15H11ClN2O5S
Molecular Weight366.78 g/mol
Exact Mass366.01
IUPAC Namemethyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-n2c(=O)[nH]c3cccc(CO)c3c2=O)c(Cl)s1
InChIInChI=1S/C15H11ClN2O5S/c1-23-14(21)10-5-9(12(16)24-10)18-13(20)11-7(6-19)3-2-4-8(11)17-15(18)22/h2-5,19H,6H2,1H3,(H,17,22)
InChIKeyPJJPCJKPWDCLJB-UHFFFAOYSA-N
XLogP1.67
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate (CID 23119850) is methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate is COC(=O)c1cc(-n2c(=O)[nH]c3cccc(CO)c3c2=O)c(Cl)s1.
What is the InChIKey of methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate?
The InChIKey is PJJPCJKPWDCLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5S/c1-23-14(21)10-5-9(12(16)24-10)18-13(20)11-7(6-19)3-2-4-8(11)17-15(18)22/h2-5,19H,6H2,1H3,(H,17,22).
What are the key properties of methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate?
methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate has a molecular weight of 366.78 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 23119850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).