methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate

C17H20N4O5S — CID 8540181

IUPACmethyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)NCC(=O)N(C)C)nc2ccccc2c1=O
InChIInChI=1S/C17H20N4O5S/c1-20(2)14(23)8-18-13(22)10-27-17-19-12-7-5-4-6-11(12)16(25)21(17)9-15(24)26-3/h4-7H,8-10H2,1-3H3,(H,18,22)
InChIKeyZZGJTJCELJSFRC-UHFFFAOYSA-N
MW392.44 g/mol
LogP-0.13
Rot. Bonds7

About methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 8540181) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID8540181
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Namemethyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)NCC(=O)N(C)C)nc2ccccc2c1=O
InChIInChI=1S/C17H20N4O5S/c1-20(2)14(23)8-18-13(22)10-27-17-19-12-7-5-4-6-11(12)16(25)21(17)9-15(24)26-3/h4-7H,8-10H2,1-3H3,(H,18,22)
InChIKeyZZGJTJCELJSFRC-UHFFFAOYSA-N
XLogP-0.13
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540149
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868916
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
methyl 2-[2-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540095
methyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 9360664
methyl 2-[2-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647593
methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate
CID 8540226
N,N-dimethyl-2-[[2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 8581810
methyl 2-[2-[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647554
2-[[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N,N-dimethylacetamide
CID 9491359
methyl 2-[2-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 16602112
methyl 2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetate
CID 18074079

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 8540181) is methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(SCC(=O)NCC(=O)N(C)C)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is ZZGJTJCELJSFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-20(2)14(23)8-18-13(22)10-27-17-19-12-7-5-4-6-11(12)16(25)21(17)9-15(24)26-3/h4-7H,8-10H2,1-3H3,(H,18,22).
What are the key properties of methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 392.44 g/mol, XLogP of -0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 8540181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).