tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one

C30H43N3O4S — CID 177054321

IUPACtert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one
SMILESCC.CC(C)(C)OC=O.CCCC(Sc1nc2cc3ccccc3cc2c(=O)n1CC)C(=O)N1CCCC1
InChIInChI=1S/C23H27N3O2S.C5H10O2.C2H6/c1-3-9-20(22(28)25-12-7-8-13-25)29-23-24-19-15-17-11-6-5-10-16(17)14-18(19)21(27)26(23)4-2;1-5(2,3)7-4-6;1-2/h5-6,10-11,14-15,20H,3-4,7-9,12-13H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyMZFIWTLKZVILOC-UHFFFAOYSA-N
MW541.76 g/mol
LogP6.44
Rot. Bonds7

About tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one

tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one (PubChem CID 177054321) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one.

Molecular Properties

Compound Nametert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one
PubChem CID177054321
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC Nametert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one
SMILESCC.CC(C)(C)OC=O.CCCC(Sc1nc2cc3ccccc3cc2c(=O)n1CC)C(=O)N1CCCC1
InChIInChI=1S/C23H27N3O2S.C5H10O2.C2H6/c1-3-9-20(22(28)25-12-7-8-13-25)29-23-24-19-15-17-11-6-5-10-16(17)14-18(19)21(27)26(23)4-2;1-5(2,3)7-4-6;1-2/h5-6,10-11,14-15,20H,3-4,7-9,12-13H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyMZFIWTLKZVILOC-UHFFFAOYSA-N
XLogP6.44
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-cyclohexyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674952
(2R)-N-ethyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8836129
tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate
CID 177056490
3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one
CID 177056343
3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 7702486
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674984
(2R)-N-benzyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674923
(2S)-N-benzyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674922
N'-acetyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetohydrazide
CID 8674995
3-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzo[g]quinazolin-4-one
CID 8674821
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8674921
ethane;2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[2-[2-[2-[2-[2-[2-[2-[[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-phenylacetamide;molecular hydrogen
CID 177054367

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one?
The IUPAC name of tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one (CID 177054321) is tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one.
What is the SMILES notation for tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one?
The canonical SMILES for tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one is CC.CC(C)(C)OC=O.CCCC(Sc1nc2cc3ccccc3cc2c(=O)n1CC)C(=O)N1CCCC1.
What is the InChIKey of tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one?
The InChIKey is MZFIWTLKZVILOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S.C5H10O2.C2H6/c1-3-9-20(22(28)25-12-7-8-13-25)29-23-24-19-15-17-11-6-5-10-16(17)14-18(19)21(27)26(23)4-2;1-5(2,3)7-4-6;1-2/h5-6,10-11,14-15,20H,3-4,7-9,12-13H2,1-2H3;4H,1-3H3;1-2H3.
What are the key properties of tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one?
tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one has a molecular weight of 541.76 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one is sourced from PubChem (CID 177054321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).