methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate

C21H27N3O4S — CID 7737949

IUPACmethyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
SMILESCCCCn1c(S[C@H](C)C(=O)N2CCCC2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C21H27N3O4S/c1-4-5-12-24-19(26)16-9-8-15(20(27)28-3)13-17(16)22-21(24)29-14(2)18(25)23-10-6-7-11-23/h8-9,13-14H,4-7,10-12H2,1-3H3/t14-/m1/s1
InChIKeyBLEJMWQYESXKPO-CQSZACIVSA-N
MW417.53 g/mol
LogP3.09
Rot. Bonds7

About methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate

methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate (PubChem CID 7737949) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
PubChem CID7737949
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Namemethyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
SMILESCCCCn1c(S[C@H](C)C(=O)N2CCCC2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C21H27N3O4S/c1-4-5-12-24-19(26)16-9-8-15(20(27)28-3)13-17(16)22-21(24)29-14(2)18(25)23-10-6-7-11-23/h8-9,13-14H,4-7,10-12H2,1-3H3/t14-/m1/s1
InChIKeyBLEJMWQYESXKPO-CQSZACIVSA-N
XLogP3.09
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-butyl-4-oxo-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7737932
methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate
CID 7737925
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 7644757
methyl 3-butyl-2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 2488219
methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
CID 75358082
methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 42902907
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199
methyl 3-butyl-4-oxo-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylquinazoline-7-carboxylate
CID 2488188
methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309890
methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 55424234
methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7737955

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate?
The IUPAC name of methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate (CID 7737949) is methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate is CCCCn1c(S[C@H](C)C(=O)N2CCCC2)nc2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate?
The InChIKey is BLEJMWQYESXKPO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-4-5-12-24-19(26)16-9-8-15(20(27)28-3)13-17(16)22-21(24)29-14(2)18(25)23-10-6-7-11-23/h8-9,13-14H,4-7,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate?
methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate is sourced from PubChem (CID 7737949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).