methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate

C23H23ClN2O5S — CID 97305505

IUPACmethyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate
SMILESCOC(=O)[C@H](Oc1ccc2cc(/C=N\NC(=O)OC(C)(C)C)sc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O5S/c1-23(2,3)31-22(28)26-25-13-18-11-15-7-10-17(12-19(15)32-18)30-20(21(27)29-4)14-5-8-16(24)9-6-14/h5-13,20H,1-4H3,(H,26,28)/b25-13-/t20-/m1/s1
InChIKeyLSKMKBUMZHWZKG-KXQYWQJRSA-N
MW474.97 g/mol
LogP5.71
Rot. Bonds6

About methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate

methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate (PubChem CID 97305505) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate
PubChem CID97305505
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Namemethyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate
SMILESCOC(=O)[C@H](Oc1ccc2cc(/C=N\NC(=O)OC(C)(C)C)sc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O5S/c1-23(2,3)31-22(28)26-25-13-18-11-15-7-10-17(12-19(15)32-18)30-20(21(27)29-4)14-5-8-16(24)9-6-14/h5-13,20H,1-4H3,(H,26,28)/b25-13-/t20-/m1/s1
InChIKeyLSKMKBUMZHWZKG-KXQYWQJRSA-N
XLogP5.71
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.71
H-Bond Donors ≤ 51
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'}

Analyze methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate
CID 16731403
methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531845
methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531856
tert-butyl N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]carbamate
CID 6391739
tert-butyl N-[(Z)-thiophen-2-ylmethylideneamino]carbamate
CID 5399730
[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3555201
tert-butyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
CID 6905642
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate
CID 3254663
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate
CID 4564535
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate?
The IUPAC name of methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate (CID 97305505) is methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate.
What is the SMILES notation for methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate?
The canonical SMILES for methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate is COC(=O)[C@H](Oc1ccc2cc(/C=N\NC(=O)OC(C)(C)C)sc2c1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate?
The InChIKey is LSKMKBUMZHWZKG-KXQYWQJRSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-23(2,3)31-22(28)26-25-13-18-11-15-7-10-17(12-19(15)32-18)30-20(21(27)29-4)14-5-8-16(24)9-6-14/h5-13,20H,1-4H3,(H,26,28)/b25-13-/t20-/m1/s1.
What are the key properties of methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate?
methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate has a molecular weight of 474.97 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate is sourced from PubChem (CID 97305505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).