2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid

C23H26N2O4S — CID 59723890

IUPAC2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid
SMILESCCC(C)(Sc1ccc(OCCCn2c(C)nc3ccccc3c2=O)cc1)C(=O)O
InChIInChI=1S/C23H26N2O4S/c1-4-23(3,22(27)28)30-18-12-10-17(11-13-18)29-15-7-14-25-16(2)24-20-9-6-5-8-19(20)21(25)26/h5-6,8-13H,4,7,14-15H2,1-3H3,(H,27,28)
InChIKeyYGINFFRJCVEWKH-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.52
Rot. Bonds9

About 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid

2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid (PubChem CID 59723890) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid
PubChem CID59723890
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid
SMILESCCC(C)(Sc1ccc(OCCCn2c(C)nc3ccccc3c2=O)cc1)C(=O)O
InChIInChI=1S/C23H26N2O4S/c1-4-23(3,22(27)28)30-18-12-10-17(11-13-18)29-15-7-14-25-16(2)24-20-9-6-5-8-19(20)21(25)26/h5-6,8-13H,4,7,14-15H2,1-3H3,(H,27,28)
InChIKeyYGINFFRJCVEWKH-UHFFFAOYSA-N
XLogP4.52
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid
CID 59723825
2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid
CID 68953805
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate
CID 30339679
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-methoxyphenyl)acetate
CID 30339575
N-tert-butyl-4-(2-methyl-4-oxoquinazolin-3-yl)butanamide
CID 54672499
methyl 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]acetate
CID 21004517
2-methyl-3-[3-(methylamino)propyl]quinazolin-4-one
CID 30370658
ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate
CID 54415396
(2-methyl-4-oxoquinazolin-3-yl) 4-butoxybenzoate
CID 6737947
3-[5-(4-ethoxyphenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2010216
2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one
CID 139914947
ethyl 2-[(2-chlorophenoxy)carbonyl-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]amino]acetate
CID 15942246

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid (CID 59723890) is 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid is CCC(C)(Sc1ccc(OCCCn2c(C)nc3ccccc3c2=O)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid?
The InChIKey is YGINFFRJCVEWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-4-23(3,22(27)28)30-18-12-10-17(11-13-18)29-15-7-14-25-16(2)24-20-9-6-5-8-19(20)21(25)26/h5-6,8-13H,4,7,14-15H2,1-3H3,(H,27,28).
What are the key properties of 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid?
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid has a molecular weight of 426.54 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 59723890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).