(7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

C23H26N2O4S — CID 29111729

IUPAC(7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCc1c2c(cc3c1O/C(=C/c1cccs1)C3=O)CN(CCCN1CCOCC1)CO2
InChIInChI=1S/C23H26N2O4S/c1-16-22-17(14-25(15-28-22)6-3-5-24-7-9-27-10-8-24)12-19-21(26)20(29-23(16)19)13-18-4-2-11-30-18/h2,4,11-13H,3,5-10,14-15H2,1H3/b20-13+
InChIKeyGTVZTWOCDFXPMH-DEDYPNTBSA-N
MW426.54 g/mol
LogP3.55
Rot. Bonds5

About (7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

(7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (PubChem CID 29111729) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name(7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
PubChem CID29111729
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCc1c2c(cc3c1O/C(=C/c1cccs1)C3=O)CN(CCCN1CCOCC1)CO2
InChIInChI=1S/C23H26N2O4S/c1-16-22-17(14-25(15-28-22)6-3-5-24-7-9-27-10-8-24)12-19-21(26)20(29-23(16)19)13-18-4-2-11-30-18/h2,4,11-13H,3,5-10,14-15H2,1H3/b20-13+
InChIKeyGTVZTWOCDFXPMH-DEDYPNTBSA-N
XLogP3.55
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The IUPAC name of (7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (CID 29111729) is (7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.
What is the SMILES notation for (7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The canonical SMILES for (7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is Cc1c2c(cc3c1O/C(=C/c1cccs1)C3=O)CN(CCCN1CCOCC1)CO2.
What is the InChIKey of (7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The InChIKey is GTVZTWOCDFXPMH-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-16-22-17(14-25(15-28-22)6-3-5-24-7-9-27-10-8-24)12-19-21(26)20(29-23(16)19)13-18-4-2-11-30-18/h2,4,11-13H,3,5-10,14-15H2,1H3/b20-13+.
What are the key properties of (7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
(7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one has a molecular weight of 426.54 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is sourced from PubChem (CID 29111729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).