methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate

C22H21N5O5S — CID 3854135

IUPACmethyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN2C(=O)c2ccc3c(=O)n(C)c(SC)nc3c2)nc1
InChIInChI=1S/C22H21N5O5S/c1-25-19(29)15-7-5-13(11-17(15)24-22(25)33-3)18(28)26-9-4-10-27(26)20(30)16-8-6-14(12-23-16)21(31)32-2/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeySDRNTCTWFLVIPG-UHFFFAOYSA-N
MW467.51 g/mol
LogP1.74
Rot. Bonds4

About methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate

methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 3854135) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
PubChem CID3854135
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Namemethyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN2C(=O)c2ccc3c(=O)n(C)c(SC)nc3c2)nc1
InChIInChI=1S/C22H21N5O5S/c1-25-19(29)15-7-5-13(11-17(15)24-22(25)33-3)18(28)26-9-4-10-27(26)20(30)16-8-6-14(12-23-16)21(31)32-2/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeySDRNTCTWFLVIPG-UHFFFAOYSA-N
XLogP1.74
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[2-(5-methylpyrazine-2-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3777676
methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3791112
methyl 6-[2-(2-ethoxyacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3446587
methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3545228
methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3814607
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate
CID 4194905
methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849277
methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 23965656
methyl 6-[2-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3604391
methyl 6-(3,5-dimethylpiperidine-1-carbonyl)pyridine-3-carboxylate
CID 42945586
methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
CID 7737949
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(3S)-2-oxooxolan-3-yl]sulfanylquinazoline-7-carboxylate
CID 7849131

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate (CID 3854135) is methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2CCCN2C(=O)c2ccc3c(=O)n(C)c(SC)nc3c2)nc1.
What is the InChIKey of methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is SDRNTCTWFLVIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-25-19(29)15-7-5-13(11-17(15)24-22(25)33-3)18(28)26-9-4-10-27(26)20(30)16-8-6-14(12-23-16)21(31)32-2/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 3854135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).