(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one

C22H18ClNO4S — CID 160888801

IUPAC(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2ccno2)O3)s1
InChIInChI=1S/C22H18ClNO4S/c1-13(25)20-6-7-21(29-20)14-10-15-11-18(27-22(15)19(23)12-14)5-3-16(26)2-4-17-8-9-24-28-17/h2,4,6-10,12,18H,3,5,11H2,1H3/b4-2+
InChIKeySNZIIGATBIPKOT-DUXPYHPUSA-N
MW427.91 g/mol
LogP5.63
Rot. Bonds7

About (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one

(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one (PubChem CID 160888801) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one
PubChem CID160888801
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2ccno2)O3)s1
InChIInChI=1S/C22H18ClNO4S/c1-13(25)20-6-7-21(29-20)14-10-15-11-18(27-22(15)19(23)12-14)5-3-16(26)2-4-17-8-9-24-28-17/h2,4,6-10,12,18H,3,5,11H2,1H3/b4-2+
InChIKeySNZIIGATBIPKOT-DUXPYHPUSA-N
XLogP5.63
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one?
The IUPAC name of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one (CID 160888801) is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one?
The canonical SMILES for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2ccno2)O3)s1.
What is the InChIKey of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one?
The InChIKey is SNZIIGATBIPKOT-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c1-13(25)20-6-7-21(29-20)14-10-15-11-18(27-22(15)19(23)12-14)5-3-16(26)2-4-17-8-9-24-28-17/h2,4,6-10,12,18H,3,5,11H2,1H3/b4-2+.
What are the key properties of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one?
(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one has a molecular weight of 427.91 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one is sourced from PubChem (CID 160888801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).