3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

C23H23ClN2O4S — CID 108662884

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)c2cc3cc(Cl)ccc3o2)=C(O)C(=O)N1CCCN(C)C
InChIInChI=1S/C23H23ClN2O4S/c1-13-7-10-31-22(13)19-18(21(28)23(29)26(19)9-4-8-25(2)3)20(27)17-12-14-11-15(24)5-6-16(14)30-17/h5-7,10-12,19,28H,4,8-9H2,1-3H3
InChIKeyFNTPOWAYDPMSFI-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.99
Rot. Bonds7

About 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (PubChem CID 108662884) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
PubChem CID108662884
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)c2cc3cc(Cl)ccc3o2)=C(O)C(=O)N1CCCN(C)C
InChIInChI=1S/C23H23ClN2O4S/c1-13-7-10-31-22(13)19-18(21(28)23(29)26(19)9-4-8-25(2)3)20(27)17-12-14-11-15(24)5-6-16(14)30-17/h5-7,10-12,19,28H,4,8-9H2,1-3H3
InChIKeyFNTPOWAYDPMSFI-UHFFFAOYSA-N
XLogP4.99
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one
CID 108663230
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108651974
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108662800
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108610928
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108661674
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3487292
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 661074
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600581
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
CID 108605975
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108610755
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
CID 108646456
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108693468

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (CID 108662884) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)c2cc3cc(Cl)ccc3o2)=C(O)C(=O)N1CCCN(C)C.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The InChIKey is FNTPOWAYDPMSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-13-7-10-31-22(13)19-18(21(28)23(29)26(19)9-4-8-25(2)3)20(27)17-12-14-11-15(24)5-6-16(14)30-17/h5-7,10-12,19,28H,4,8-9H2,1-3H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one has a molecular weight of 458.97 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108662884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).