N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C28H33N3O4S — CID 123627431

IUPACN-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)NN=C(CCC2CCCCC2)c2csc3ccccc23)cc1OC
InChIInChI=1S/C28H33N3O4S/c1-34-24-15-13-20(16-25(24)35-2)28(33)29-17-27(32)31-30-23(14-12-19-8-4-3-5-9-19)22-18-36-26-11-7-6-10-21(22)26/h6-7,10-11,13,15-16,18-19H,3-5,8-9,12,14,17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyKATSYXYUEFLION-UHFFFAOYSA-N
MW507.66 g/mol
LogP5.53
Rot. Bonds10

About N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 123627431) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID123627431
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC NameN-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)NN=C(CCC2CCCCC2)c2csc3ccccc23)cc1OC
InChIInChI=1S/C28H33N3O4S/c1-34-24-15-13-20(16-25(24)35-2)28(33)29-17-27(32)31-30-23(14-12-19-8-4-3-5-9-19)22-18-36-26-11-7-6-10-21(22)26/h6-7,10-11,13,15-16,18-19H,3-5,8-9,12,14,17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyKATSYXYUEFLION-UHFFFAOYSA-N
XLogP5.53
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2Z)-2-[1-(1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 144580105
N-[(Z)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide;N-[(E)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 157158138
N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061618
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
N-[2-[(2Z)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;N-[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 144580060
N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide
CID 90061450
N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 158835820
N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 159666218
N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90062100
1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55885872
N'-(3-cyclohexylpropanoyl)-3,4-dimethoxybenzohydrazide
CID 24645321
N-(3-cyclopentylpropyl)-3,4-dimethoxybenzamide
CID 38335556

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 123627431) is N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)NN=C(CCC2CCCCC2)c2csc3ccccc23)cc1OC.
What is the InChIKey of N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is KATSYXYUEFLION-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-34-24-15-13-20(16-25(24)35-2)28(33)29-17-27(32)31-30-23(14-12-19-8-4-3-5-9-19)22-18-36-26-11-7-6-10-21(22)26/h6-7,10-11,13,15-16,18-19H,3-5,8-9,12,14,17H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 507.66 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 123627431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).