4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide

C16H18N2O4S — CID 31617365

IUPAC4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide
SMILESCCc1cc(C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)sc1C
InChIInChI=1S/C16H18N2O4S/c1-3-11-8-15(23-10(11)2)16(20)17-9-14(19)12-4-6-13(7-5-12)18(21)22/h4-8,14,19H,3,9H2,1-2H3,(H,17,20)/t14-/m1/s1
InChIKeyYLZFADIFPUJRNJ-CQSZACIVSA-N
MW334.40 g/mol
LogP2.99
Rot. Bonds6

About 4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide

4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide (PubChem CID 31617365) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide
PubChem CID31617365
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide
SMILESCCc1cc(C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)sc1C
InChIInChI=1S/C16H18N2O4S/c1-3-11-8-15(23-10(11)2)16(20)17-9-14(19)12-4-6-13(7-5-12)18(21)22/h4-8,14,19H,3,9H2,1-2H3,(H,17,20)/t14-/m1/s1
InChIKeyYLZFADIFPUJRNJ-CQSZACIVSA-N
XLogP2.99
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide
CID 96997209
4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9308941
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 80733625
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 40952744
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 32730275
4-ethyl-5-methyl-N-[2-(methylamino)propyl]thiophene-2-carboxamide;hydrochloride
CID 120829701
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 75403133
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 47005175

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of 4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide (CID 31617365) is 4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for 4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for 4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide is CCc1cc(C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)sc1C.
What is the InChIKey of 4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide?
The InChIKey is YLZFADIFPUJRNJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-11-8-15(23-10(11)2)16(20)17-9-14(19)12-4-6-13(7-5-12)18(21)22/h4-8,14,19H,3,9H2,1-2H3,(H,17,20)/t14-/m1/s1.
What are the key properties of 4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide?
4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 334.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 31617365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).