1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C23H24N2O5S — CID 3510030

IUPAC1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)C3c3cccs3)oc12
InChIInChI=1S/C23H24N2O5S/c1-24(2)10-6-11-25-19(17-9-5-12-31-17)18(21(27)23(25)28)20(26)16-13-14-7-4-8-15(29-3)22(14)30-16/h4-5,7-9,12-13,19,27H,6,10-11H2,1-3H3
InChIKeyIRKBCFCPCMYTFP-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.03
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 3510030) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID3510030
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)C3c3cccs3)oc12
InChIInChI=1S/C23H24N2O5S/c1-24(2)10-6-11-25-19(17-9-5-12-31-17)18(21(27)23(25)28)20(26)16-13-14-7-4-8-15(29-3)22(14)30-16/h4-5,7-9,12-13,19,27H,6,10-11H2,1-3H3
InChIKeyIRKBCFCPCMYTFP-UHFFFAOYSA-N
XLogP4.03
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 3510030) is 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)C3c3cccs3)oc12.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is IRKBCFCPCMYTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-24(2)10-6-11-25-19(17-9-5-12-31-17)18(21(27)23(25)28)20(26)16-13-14-7-4-8-15(29-3)22(14)30-16/h4-5,7-9,12-13,19,27H,6,10-11H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 440.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 3510030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).