3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide

C21H20ClN3O5S — CID 3478183

IUPAC3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H20ClN3O5S/c1-28-14-9-16(30-3)15(29-2)8-12(14)10-24-25-18(26)11-23-21(27)20-19(22)13-6-4-5-7-17(13)31-20/h4-10H,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyGYMAQAMKHSSOGX-UHFFFAOYSA-N
MW461.93 g/mol
LogP3.46
Rot. Bonds8

About 3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 3478183) has the molecular formula C21H20ClN3O5S and a molecular weight of 461.93 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID3478183
Molecular FormulaC21H20ClN3O5S
Molecular Weight461.93 g/mol
Exact Mass461.08
IUPAC Name3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H20ClN3O5S/c1-28-14-9-16(30-3)15(29-2)8-12(14)10-24-25-18(26)11-23-21(27)20-19(22)13-6-4-5-7-17(13)31-20/h4-10H,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyGYMAQAMKHSSOGX-UHFFFAOYSA-N
XLogP3.46
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-chloro-N-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 6114595
[4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3579073
N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 136905655
3-chloro-N-[2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4535802
3-chloro-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9215516
3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4119566
[4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3321222
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071
[4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6043041
N-[2-[(2Z)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 6106414
[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4318962
[2-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265286

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide (CID 3478183) is 3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide is COc1cc(OC)c(OC)cc1C=NNC(=O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GYMAQAMKHSSOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5S/c1-28-14-9-16(30-3)15(29-2)8-12(14)10-24-25-18(26)11-23-21(27)20-19(22)13-6-4-5-7-17(13)31-20/h4-10H,11H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3478183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).