methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate

C22H24N4O4S2 — CID 38077648

IUPACmethyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)N2CCN(Cc3cccs3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C22H24N4O4S2/c1-30-20(28)14-26-21(29)17-6-2-3-7-18(17)23-22(26)32-15-19(27)25-10-8-24(9-11-25)13-16-5-4-12-31-16/h2-7,12H,8-11,13-15H2,1H3
InChIKeyHNACDULMGZEQHL-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.07
Rot. Bonds7

About methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate

methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate (PubChem CID 38077648) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate
PubChem CID38077648
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Namemethyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)N2CCN(Cc3cccs3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C22H24N4O4S2/c1-30-20(28)14-26-21(29)17-6-2-3-7-18(17)23-22(26)32-15-19(27)25-10-8-24(9-11-25)13-16-5-4-12-31-16/h2-7,12H,8-11,13-15H2,1H3
InChIKeyHNACDULMGZEQHL-UHFFFAOYSA-N
XLogP2.07
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate with MolForge

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Related Compounds

2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38992571
2-(3-methylquinoxalin-2-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 35503083
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
methyl 2-[2-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647593
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 16543652
methyl 3-[4-oxo-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-3-yl]propanoate
CID 9066349
N-butyl-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4613009
methyl 2-[2-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868996
methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate
CID 8540090
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868916
methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868469

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate (CID 38077648) is methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate is COC(=O)Cn1c(SCC(=O)N2CCN(Cc3cccs3)CC2)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate?
The InChIKey is HNACDULMGZEQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-30-20(28)14-26-21(29)17-6-2-3-7-18(17)23-22(26)32-15-19(27)25-10-8-24(9-11-25)13-16-5-4-12-31-16/h2-7,12H,8-11,13-15H2,1H3.
What are the key properties of methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate?
methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate has a molecular weight of 472.59 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate is sourced from PubChem (CID 38077648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).