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

C21H20N4O4S2 — CID 3245769

IUPACethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N12
InChIInChI=1S/C21H20N4O4S2/c1-2-29-18(27)12-31-21-24-15-8-4-3-7-14(15)19-23-16(20(28)25(19)21)10-17(26)22-11-13-6-5-9-30-13/h3-9,16H,2,10-12H2,1H3,(H,22,26)
InChIKeyLWQVIAYPNOKQSC-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.71
Rot. Bonds7

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

ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate (PubChem CID 3245769) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate
PubChem CID3245769
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Nameethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N12
InChIInChI=1S/C21H20N4O4S2/c1-2-29-18(27)12-31-21-24-15-8-4-3-7-14(15)19-23-16(20(28)25(19)21)10-17(26)22-11-13-6-5-9-30-13/h3-9,16H,2,10-12H2,1H3,(H,22,26)
InChIKeyLWQVIAYPNOKQSC-UHFFFAOYSA-N
XLogP2.71
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate (CID 3245769) is ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate is CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N12.
What is the InChIKey of ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate?
The InChIKey is LWQVIAYPNOKQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-2-29-18(27)12-31-21-24-15-8-4-3-7-14(15)19-23-16(20(28)25(19)21)10-17(26)22-11-13-6-5-9-30-13/h3-9,16H,2,10-12H2,1H3,(H,22,26).
What are the key properties of ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate?
ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate has a molecular weight of 456.55 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-oxo-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3245769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).