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

C23H20ClNO3S — CID 158795818

IUPAC(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1H-pyrrol-3-yl)pent-1-en-3-one
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2cc[nH]c2)O3)s1
InChIInChI=1S/C23H20ClNO3S/c1-14(26)21-6-7-22(29-21)16-10-17-11-19(28-23(17)20(24)12-16)5-4-18(27)3-2-15-8-9-25-13-15/h2-3,6-10,12-13,19,25H,4-5,11H2,1H3/b3-2+
InChIKeyISVSIMRTJXCDSC-NSCUHMNNSA-N
MW425.94 g/mol
LogP5.97
Rot. Bonds7

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

(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1H-pyrrol-3-yl)pent-1-en-3-one (PubChem CID 158795818) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1H-pyrrol-3-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-(1H-pyrrol-3-yl)pent-1-en-3-one
PubChem CID158795818
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Name(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1H-pyrrol-3-yl)pent-1-en-3-one
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2cc[nH]c2)O3)s1
InChIInChI=1S/C23H20ClNO3S/c1-14(26)21-6-7-22(29-21)16-10-17-11-19(28-23(17)20(24)12-16)5-4-18(27)3-2-15-8-9-25-13-15/h2-3,6-10,12-13,19,25H,4-5,11H2,1H3/b3-2+
InChIKeyISVSIMRTJXCDSC-NSCUHMNNSA-N
XLogP5.97
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1H-pyrrol-3-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-(1H-pyrrol-3-yl)pent-1-en-3-one (CID 158795818) is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1H-pyrrol-3-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-(1H-pyrrol-3-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-(1H-pyrrol-3-yl)pent-1-en-3-one is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2cc[nH]c2)O3)s1.
What is the InChIKey of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1H-pyrrol-3-yl)pent-1-en-3-one?
The InChIKey is ISVSIMRTJXCDSC-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c1-14(26)21-6-7-22(29-21)16-10-17-11-19(28-23(17)20(24)12-16)5-4-18(27)3-2-15-8-9-25-13-15/h2-3,6-10,12-13,19,25H,4-5,11H2,1H3/b3-2+.
What are the key properties of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1H-pyrrol-3-yl)pent-1-en-3-one?
(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1H-pyrrol-3-yl)pent-1-en-3-one has a molecular weight of 425.94 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(1H-pyrrol-3-yl)pent-1-en-3-one is sourced from PubChem (CID 158795818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).