(2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C25H32N2O4S — CID 9498540

IUPAC(2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C25H32N2O4S/c1-4-16-31-19-12-10-18(11-13-19)22-21(23(28)20-9-7-17-32-20)24(29)25(30)27(22)15-8-14-26(5-2)6-3/h7,9-13,17,22,29H,4-6,8,14-16H2,1-3H3/t22-/m0/s1
InChIKeyVXSLNFATZPZVMH-QFIPXVFZSA-N
MW456.61 g/mol
LogP4.85
Rot. Bonds12

About (2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 9498540) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is (2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID9498540
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name(2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C25H32N2O4S/c1-4-16-31-19-12-10-18(11-13-19)22-21(23(28)20-9-7-17-32-20)24(29)25(30)27(22)15-8-14-26(5-2)6-3/h7,9-13,17,22,29H,4-6,8,14-16H2,1-3H3/t22-/m0/s1
InChIKeyVXSLNFATZPZVMH-QFIPXVFZSA-N
XLogP4.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7472674
(2R)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28799556
2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108635790
(2R)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28765769
(2R)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 27303930
1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 3463392
2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 46949380
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3373740
2-(4-ethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 102565230
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3720289
(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6996195
1-[2-(diethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2926234

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 9498540) is (2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1.
What is the InChIKey of (2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is VXSLNFATZPZVMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-4-16-31-19-12-10-18(11-13-19)22-21(23(28)20-9-7-17-32-20)24(29)25(30)27(22)15-8-14-26(5-2)6-3/h7,9-13,17,22,29H,4-6,8,14-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 456.61 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 9498540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).