ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate

C24H22N4O6S — CID 3242679

IUPACethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12
InChIInChI=1S/C24H22N4O6S/c1-2-32-21(30)12-35-24-27-16-6-4-3-5-15(16)22-26-17(23(31)28(22)24)10-20(29)25-11-14-7-8-18-19(9-14)34-13-33-18/h3-9,17H,2,10-13H2,1H3,(H,25,29)
InChIKeyLPSYXKDOBZNVIX-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.38
Rot. Bonds7

About ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate

ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate (PubChem CID 3242679) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate
PubChem CID3242679
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC Nameethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12
InChIInChI=1S/C24H22N4O6S/c1-2-32-21(30)12-35-24-27-16-6-4-3-5-15(16)22-26-17(23(31)28(22)24)10-20(29)25-11-14-7-8-18-19(9-14)34-13-33-18/h3-9,17H,2,10-13H2,1H3,(H,25,29)
InChIKeyLPSYXKDOBZNVIX-UHFFFAOYSA-N
XLogP2.38
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate (CID 3242679) is ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate is CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12.
What is the InChIKey of ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate?
The InChIKey is LPSYXKDOBZNVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-2-32-21(30)12-35-24-27-16-6-4-3-5-15(16)22-26-17(23(31)28(22)24)10-20(29)25-11-14-7-8-18-19(9-14)34-13-33-18/h3-9,17H,2,10-13H2,1H3,(H,25,29).
What are the key properties of ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate?
ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate has a molecular weight of 494.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3242679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).