methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate

C15H12N2O4S — CID 136608291

IUPACmethyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-c2cc(O)c3nc[nH]c(=O)c3c2)s1
InChIInChI=1S/C15H12N2O4S/c1-7-3-11(15(20)21-2)22-13(7)8-4-9-12(10(18)5-8)16-6-17-14(9)19/h3-6,18H,1-2H3,(H,16,17,19)
InChIKeyQYFRNKPAIKFTTK-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.45
Rot. Bonds2

About methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate

methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate (PubChem CID 136608291) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate
PubChem CID136608291
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Namemethyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-c2cc(O)c3nc[nH]c(=O)c3c2)s1
InChIInChI=1S/C15H12N2O4S/c1-7-3-11(15(20)21-2)22-13(7)8-4-9-12(10(18)5-8)16-6-17-14(9)19/h3-6,18H,1-2H3,(H,16,17,19)
InChIKeyQYFRNKPAIKFTTK-UHFFFAOYSA-N
XLogP2.45
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one
CID 135567268
2-[(2-Amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate
CID 67902851
4-Methyl-5-(4-oxo-8-((2-(trimethylsilyl)ethoxy)methoxy)-3-((2-(trimethylsilyl)ethoxy)methyl)-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxylic acid
CID 90257661
N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide
CID 126489770
Methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate
CID 129159847
8-hydroxy-6-(3-methylsulfonylphenyl)-3H-quinazolin-4-one
CID 136258559
8-hydroxy-6-(2-methylsulfonylphenyl)-3H-quinazolin-4-one
CID 136258577
8-hydroxy-6-(2-methylsulfanylphenyl)-3H-quinazolin-4-one
CID 136258594
8-(Benzyloxy)-6-(5-methylthiophene-2-carbonyl)quinazolin-4(3H)-one
CID 136608268
8-(benzyloxy)-6-(hydroxy(5-methylthiophen-2-yl)methyl)quinazolin-4(3H)-one
CID 136608275
8-Hydroxy-6-(3-(methoxymethyl)phenyl)quinazolin-4(3H)-one
CID 136608295
8-Hydroxy-6-(3-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl)quinazolin-4(3H)-one
CID 136608303

Frequently Asked Questions

What is the IUPAC name of methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate (CID 136608291) is methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate is COC(=O)c1cc(C)c(-c2cc(O)c3nc[nH]c(=O)c3c2)s1.
What is the InChIKey of methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate?
The InChIKey is QYFRNKPAIKFTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-7-3-11(15(20)21-2)22-13(7)8-4-9-12(10(18)5-8)16-6-17-14(9)19/h3-6,18H,1-2H3,(H,16,17,19).
What are the key properties of methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate?
methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate has a molecular weight of 316.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(8-hydroxy-4-oxo-3H-quinazolin-6-yl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 136608291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).