(2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C22H18N2O3S — CID 30850433

IUPAC(2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESO=C1/C(=C/c2ccncc2)Oc2c1ccc1c2CN(CCc2cccs2)CO1
InChIInChI=1S/C22H18N2O3S/c25-21-17-3-4-19-18(13-24(14-26-19)10-7-16-2-1-11-28-16)22(17)27-20(21)12-15-5-8-23-9-6-15/h1-6,8-9,11-12H,7,10,13-14H2/b20-12-
InChIKeyKJXOYUKLCJDWIG-NDENLUEZSA-N
MW390.46 g/mol
LogP4.15
Rot. Bonds4

About (2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 30850433) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
PubChem CID30850433
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name(2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESO=C1/C(=C/c2ccncc2)Oc2c1ccc1c2CN(CCc2cccs2)CO1
InChIInChI=1S/C22H18N2O3S/c25-21-17-3-4-19-18(13-24(14-26-19)10-7-16-2-1-11-28-16)22(17)27-20(21)12-15-5-8-23-9-6-15/h1-6,8-9,11-12H,7,10,13-14H2/b20-12-
InChIKeyKJXOYUKLCJDWIG-NDENLUEZSA-N
XLogP4.15
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The IUPAC name of (2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 30850433) is (2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The canonical SMILES for (2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is O=C1/C(=C/c2ccncc2)Oc2c1ccc1c2CN(CCc2cccs2)CO1.
What is the InChIKey of (2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The InChIKey is KJXOYUKLCJDWIG-NDENLUEZSA-N. The full InChI is InChI=1S/C22H18N2O3S/c25-21-17-3-4-19-18(13-24(14-26-19)10-7-16-2-1-11-28-16)22(17)27-20(21)12-15-5-8-23-9-6-15/h1-6,8-9,11-12H,7,10,13-14H2/b20-12-.
What are the key properties of (2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
(2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 390.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(pyridin-4-ylmethylidene)-8-(2-thiophen-2-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 30850433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).