[2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate

C23H21N3O6S — CID 6737056

IUPAC[2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(C=NNC(=O)c2ccccc2NC(=O)c2cccs2)cc(OC)c1OC(C)=O
InChIInChI=1S/C23H21N3O6S/c1-14(27)32-21-18(30-2)11-15(12-19(21)31-3)13-24-26-22(28)16-7-4-5-8-17(16)25-23(29)20-9-6-10-33-20/h4-13H,1-3H3,(H,25,29)(H,26,28)
InChIKeyDBCUKGFVOURFIH-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.71
Rot. Bonds8

About [2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate

[2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 6737056) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID6737056
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name[2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(C=NNC(=O)c2ccccc2NC(=O)c2cccs2)cc(OC)c1OC(C)=O
InChIInChI=1S/C23H21N3O6S/c1-14(27)32-21-18(30-2)11-15(12-19(21)31-3)13-24-26-22(28)16-7-4-5-8-17(16)25-23(29)20-9-6-10-33-20/h4-13H,1-3H3,(H,25,29)(H,26,28)
InChIKeyDBCUKGFVOURFIH-UHFFFAOYSA-N
XLogP3.71
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 94831805
N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 9392431
[2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 4209915
N-[2-[[(4-methylsulfanylphenyl)methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 1284880
N-[2-[[(4-ethoxyphenyl)methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 1284873
[2,6-dimethoxy-4-[(Z)-[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 5412697
N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide
CID 124533288
N-[2-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 94844709
[2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate
CID 39818764
N-[2-[[(2-chlorophenyl)methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 1284890
N-[2-[[(Z)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 137101903
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 768844

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate (CID 6737056) is [2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate is COc1cc(C=NNC(=O)c2ccccc2NC(=O)c2cccs2)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is DBCUKGFVOURFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-14(27)32-21-18(30-2)11-15(12-19(21)31-3)13-24-26-22(28)16-7-4-5-8-17(16)25-23(29)20-9-6-10-33-20/h4-13H,1-3H3,(H,25,29)(H,26,28).
What are the key properties of [2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
[2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 467.50 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 6737056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).