N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide

C21H26N2O4S — CID 9418361

IUPACN'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
SMILESCCOc1ccc(/C=C/C(=O)NNC(=O)c2cc(C)c(CC)s2)cc1OCC
InChIInChI=1S/C21H26N2O4S/c1-5-18-14(4)12-19(28-18)21(25)23-22-20(24)11-9-15-8-10-16(26-6-2)17(13-15)27-7-3/h8-13H,5-7H2,1-4H3,(H,22,24)(H,23,25)/b11-9+
InChIKeyNWZUFDHSHFMOSE-PKNBQFBNSA-N
MW402.52 g/mol
LogP3.89
Rot. Bonds8

About N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide

N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide (PubChem CID 9418361) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
PubChem CID9418361
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
SMILESCCOc1ccc(/C=C/C(=O)NNC(=O)c2cc(C)c(CC)s2)cc1OCC
InChIInChI=1S/C21H26N2O4S/c1-5-18-14(4)12-19(28-18)21(25)23-22-20(24)11-9-15-8-10-16(26-6-2)17(13-15)27-7-3/h8-13H,5-7H2,1-4H3,(H,22,24)(H,23,25)/b11-9+
InChIKeyNWZUFDHSHFMOSE-PKNBQFBNSA-N
XLogP3.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400156
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 9428863
5-ethyl-N'-(3-methoxy-4-methylbenzoyl)-4-methylthiophene-2-carbohydrazide
CID 9091421
(E)-3-(3,4-diethoxyphenyl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9103990
(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92926240
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
2-(2,3-dimethylphenoxy)-N'-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]propanehydrazide
CID 43011951
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
(E)-N-(2-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732821
(E)-3-(3,4-diethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1178498

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide?
The IUPAC name of N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide (CID 9418361) is N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide is CCOc1ccc(/C=C/C(=O)NNC(=O)c2cc(C)c(CC)s2)cc1OCC.
What is the InChIKey of N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide?
The InChIKey is NWZUFDHSHFMOSE-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-5-18-14(4)12-19(28-18)21(25)23-22-20(24)11-9-15-8-10-16(26-6-2)17(13-15)27-7-3/h8-13H,5-7H2,1-4H3,(H,22,24)(H,23,25)/b11-9+.
What are the key properties of N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide?
N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide has a molecular weight of 402.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide is sourced from PubChem (CID 9418361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).