[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C27H32N4O6S2 — CID 4853839

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCC(C)CCn1c(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C27H32N4O6S2/c1-19(2)13-16-31-26(34)22-7-3-4-8-23(22)29-27(31)38-18-25(33)37-17-24(32)28-20-9-11-21(12-10-20)39(35,36)30-14-5-6-15-30/h3-4,7-12,19H,5-6,13-18H2,1-2H3,(H,28,32)
InChIKeyGEFMCZOHMRTXDI-UHFFFAOYSA-N
MW572.71 g/mol
LogP3.50
Rot. Bonds11

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 4853839) has the molecular formula C27H32N4O6S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID4853839
Molecular FormulaC27H32N4O6S2
Molecular Weight572.71 g/mol
Exact Mass572.18
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCC(C)CCn1c(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C27H32N4O6S2/c1-19(2)13-16-31-26(34)22-7-3-4-8-23(22)29-27(31)38-18-25(33)37-17-24(32)28-20-9-11-21(12-10-20)39(35,36)30-14-5-6-15-30/h3-4,7-12,19H,5-6,13-18H2,1-2H3,(H,28,32)
InChIKeyGEFMCZOHMRTXDI-UHFFFAOYSA-N
XLogP3.50
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2502347
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 23931652
ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
N-[4-(dimethylamino)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713160
tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55311667
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2085892
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7465789
N-(cyclopentylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465795
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3978009

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 4853839) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate is CC(C)CCn1c(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is GEFMCZOHMRTXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S2/c1-19(2)13-16-31-26(34)22-7-3-4-8-23(22)29-27(31)38-18-25(33)37-17-24(32)28-20-9-11-21(12-10-20)39(35,36)30-14-5-6-15-30/h3-4,7-12,19H,5-6,13-18H2,1-2H3,(H,28,32).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 572.71 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 4853839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).