(2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

C21H20N2O4S — CID 9124134

IUPAC(2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCC(=O)c1cccs1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C21H20N2O4S/c24-17(18-6-5-11-28-18)13-27-21(26)14-8-9-15-16(12-14)22-19-7-3-1-2-4-10-23(19)20(15)25/h5-6,8-9,11-12H,1-4,7,10,13H2
InChIKeyURVDUUISNGDPCM-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.61
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (PubChem CID 9124134) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
PubChem CID9124134
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCC(=O)c1cccs1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C21H20N2O4S/c24-17(18-6-5-11-28-18)13-27-21(26)14-8-9-15-16(12-14)22-19-7-3-1-2-4-10-23(19)20(15)25/h5-6,8-9,11-12H,1-4,7,10,13H2
InChIKeyURVDUUISNGDPCM-UHFFFAOYSA-N
XLogP3.61
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate with MolForge

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085380
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763
[2-(2-chlorophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525860
[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539308
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645227
[2-(cyclopropylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644751
2-(1,3-dioxoisoindol-2-yl)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644736
[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645249
[2-(methylcarbamoylamino)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124251
pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4790759
[2-(cyclohexylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644758
[2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644754

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (CID 9124134) is (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is O=C(OCC(=O)c1cccs1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is URVDUUISNGDPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-17(18-6-5-11-28-18)13-27-21(26)14-8-9-15-16(12-14)22-19-7-3-1-2-4-10-23(19)20(15)25/h5-6,8-9,11-12H,1-4,7,10,13H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 9124134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).