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

C24H26N2O5S — CID 4203923

IUPAC1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1cccs1
InChIInChI=1S/C24H26N2O5S/c1-4-25(5-2)11-12-26-20(18-10-7-13-32-18)19(22(28)24(26)29)21(27)17-14-15-8-6-9-16(30-3)23(15)31-17/h6-10,13-14,20,28H,4-5,11-12H2,1-3H3
InChIKeySMLGQIHPINVCOH-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.42
Rot. Bonds9

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

1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 4203923) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID4203923
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1cccs1
InChIInChI=1S/C24H26N2O5S/c1-4-25(5-2)11-12-26-20(18-10-7-13-32-18)19(22(28)24(26)29)21(27)17-14-15-8-6-9-16(30-3)23(15)31-17/h6-10,13-14,20,28H,4-5,11-12H2,1-3H3
InChIKeySMLGQIHPINVCOH-UHFFFAOYSA-N
XLogP4.42
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 4203923) is 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1cccs1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is SMLGQIHPINVCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-4-25(5-2)11-12-26-20(18-10-7-13-32-18)19(22(28)24(26)29)21(27)17-14-15-8-6-9-16(30-3)23(15)31-17/h6-10,13-14,20,28H,4-5,11-12H2,1-3H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 454.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4203923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).