N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide

C21H34N2O4S — CID 68721434

IUPACN-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide
SMILESCCCCC[C@H](O)CCC(OCc1ccc(C(=O)NCC)s1)C1CCC(=O)N1
InChIInChI=1S/C21H34N2O4S/c1-3-5-6-7-15(24)8-11-18(17-10-13-20(25)23-17)27-14-16-9-12-19(28-16)21(26)22-4-2/h9,12,15,17-18,24H,3-8,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,17?,18?/m0/s1
InChIKeyLKKIQQVZAJWDPS-ZLPCBKJTSA-N
MW410.58 g/mol
LogP3.38
Rot. Bonds13

About N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide

N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide (PubChem CID 68721434) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide
PubChem CID68721434
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC NameN-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide
SMILESCCCCC[C@H](O)CCC(OCc1ccc(C(=O)NCC)s1)C1CCC(=O)N1
InChIInChI=1S/C21H34N2O4S/c1-3-5-6-7-15(24)8-11-18(17-10-13-20(25)23-17)27-14-16-9-12-19(28-16)21(26)22-4-2/h9,12,15,17-18,24H,3-8,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,17?,18?/m0/s1
InChIKeyLKKIQQVZAJWDPS-ZLPCBKJTSA-N
XLogP3.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 69131075
5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide
CID 68605338
propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 59378178
methyl 2-[(5-butylthiophene-2-carbonyl)amino]acetate
CID 19427379
methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate
CID 76650551
5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 77246132
2-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43469771
N-(2-cyclopropyl-2-hydroxyethyl)-5-ethylthiophene-2-carboxamide
CID 63298785
12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate
CID 22839958
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
(1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate
CID 143727954
methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 25211110

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide?
The IUPAC name of N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide (CID 68721434) is N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide is CCCCC[C@H](O)CCC(OCc1ccc(C(=O)NCC)s1)C1CCC(=O)N1.
What is the InChIKey of N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide?
The InChIKey is LKKIQQVZAJWDPS-ZLPCBKJTSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-3-5-6-7-15(24)8-11-18(17-10-13-20(25)23-17)27-14-16-9-12-19(28-16)21(26)22-4-2/h9,12,15,17-18,24H,3-8,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,17?,18?/m0/s1.
What are the key properties of N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide?
N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 68721434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).