3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one

C27H32N4O5S — CID 177056343

IUPAC3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one
SMILESCCn1c(SC(C(=O)N2CCOCC2)C2CCN(C(=O)CO)CC2)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C27H32N4O5S/c1-2-31-25(34)21-15-19-5-3-4-6-20(19)16-22(21)28-27(31)37-24(26(35)30-11-13-36-14-12-30)18-7-9-29(10-8-18)23(33)17-32/h3-6,15-16,18,24,32H,2,7-14,17H2,1H3
InChIKeyIHKTUNPQZXQNBP-UHFFFAOYSA-N
MW524.64 g/mol
LogP2.12
Rot. Bonds6

About 3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one

3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one (PubChem CID 177056343) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one
PubChem CID177056343
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one
SMILESCCn1c(SC(C(=O)N2CCOCC2)C2CCN(C(=O)CO)CC2)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C27H32N4O5S/c1-2-31-25(34)21-15-19-5-3-4-6-20(19)16-22(21)28-27(31)37-24(26(35)30-11-13-36-14-12-30)18-7-9-29(10-8-18)23(33)17-32/h3-6,15-16,18,24,32H,2,7-14,17H2,1H3
InChIKeyIHKTUNPQZXQNBP-UHFFFAOYSA-N
XLogP2.12
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzo[g]quinazolin-4-one
CID 8674821
6-bromo-3-ethyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)sulfanylquinazolin-4-one
CID 43031860
(2R)-N-cyclohexyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674952
tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one
CID 177054321
(2R)-N-ethyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8836129
N-carbamoyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8674882
3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one
CID 110878644
4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid
CID 177056219
(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
7-chloro-2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 40811720
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8674921

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one?
The IUPAC name of 3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one (CID 177056343) is 3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one is CCn1c(SC(C(=O)N2CCOCC2)C2CCN(C(=O)CO)CC2)nc2cc3ccccc3cc2c1=O.
What is the InChIKey of 3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one?
The InChIKey is IHKTUNPQZXQNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-2-31-25(34)21-15-19-5-3-4-6-20(19)16-22(21)28-27(31)37-24(26(35)30-11-13-36-14-12-30)18-7-9-29(10-8-18)23(33)17-32/h3-6,15-16,18,24,32H,2,7-14,17H2,1H3.
What are the key properties of 3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one?
3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one has a molecular weight of 524.64 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]sulfanylbenzo[g]quinazolin-4-one is sourced from PubChem (CID 177056343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).