1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C21H26N2O4S — CID 2926472

IUPAC1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1cccs1
InChIInChI=1S/C21H26N2O4S/c1-4-22(5-2)11-7-12-23-18(16-8-6-13-28-16)17(20(25)21(23)26)19(24)15-10-9-14(3)27-15/h6,8-10,13,18,25H,4-5,7,11-12H2,1-3H3
InChIKeyHSBKSLULDGWZNJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.96
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 2926472) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID2926472
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1cccs1
InChIInChI=1S/C21H26N2O4S/c1-4-22(5-2)11-7-12-23-18(16-8-6-13-28-16)17(20(25)21(23)26)19(24)15-10-9-14(3)27-15/h6,8-10,13,18,25H,4-5,7,11-12H2,1-3H3
InChIKeyHSBKSLULDGWZNJ-UHFFFAOYSA-N
XLogP3.96
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 2926472) is 1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1cccs1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is HSBKSLULDGWZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-22(5-2)11-7-12-23-18(16-8-6-13-28-16)17(20(25)21(23)26)19(24)15-10-9-14(3)27-15/h6,8-10,13,18,25H,4-5,7,11-12H2,1-3H3.
What are the key properties of 1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 402.52 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 2926472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).