N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide

C21H22N2O4S — CID 9088688

IUPACN'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide
SMILESCCOc1ccc(O[C@H](C)C(=O)NNC(=O)c2sc3ccccc3c2C)cc1
InChIInChI=1S/C21H22N2O4S/c1-4-26-15-9-11-16(12-10-15)27-14(3)20(24)22-23-21(25)19-13(2)17-7-5-6-8-18(17)28-19/h5-12,14H,4H2,1-3H3,(H,22,24)(H,23,25)/t14-/m1/s1
InChIKeyHPLQATSTFBXKKH-CQSZACIVSA-N
MW398.48 g/mol
LogP3.84
Rot. Bonds6

About N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide

N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide (PubChem CID 9088688) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide
PubChem CID9088688
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide
SMILESCCOc1ccc(O[C@H](C)C(=O)NNC(=O)c2sc3ccccc3c2C)cc1
InChIInChI=1S/C21H22N2O4S/c1-4-26-15-9-11-16(12-10-15)27-14(3)20(24)22-23-21(25)19-13(2)17-7-5-6-8-18(17)28-19/h5-12,14H,4H2,1-3H3,(H,22,24)(H,23,25)/t14-/m1/s1
InChIKeyHPLQATSTFBXKKH-CQSZACIVSA-N
XLogP3.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9091776
N'-(4-ethoxybenzoyl)-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9086470
N'-[2-(4-ethoxyphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 42908805
3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 4944160
N'-[2-(4-ethylphenoxy)acetyl]-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9085904
N'-[2-(4-ethoxyphenoxy)propanoyl]-3-(4-methylphenyl)thiophene-2-carbohydrazide
CID 55388431
N'-[2-(4-ethoxyphenoxy)propanoyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 43017306
(2S)-2-(4-ethoxyphenoxy)-N'-(2-naphthalen-1-ylacetyl)propanehydrazide
CID 8960553
(2R)-2-(4-ethoxyphenoxy)-N'-[2-(2-methylphenyl)acetyl]propanehydrazide
CID 8573981
2-(4-ethoxyphenoxy)-N'-[2-(2-methylphenyl)acetyl]propanehydrazide
CID 78727477
3,4-diethoxy-N'-[2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 43003826
methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate
CID 9343601

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide (CID 9088688) is N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide is CCOc1ccc(O[C@H](C)C(=O)NNC(=O)c2sc3ccccc3c2C)cc1.
What is the InChIKey of N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide?
The InChIKey is HPLQATSTFBXKKH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-26-15-9-11-16(12-10-15)27-14(3)20(24)22-23-21(25)19-13(2)17-7-5-6-8-18(17)28-19/h5-12,14H,4H2,1-3H3,(H,22,24)(H,23,25)/t14-/m1/s1.
What are the key properties of N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide?
N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide has a molecular weight of 398.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 9088688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).