methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate

C16H11Cl2N3O3S — CID 135713198

IUPACmethyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate
SMILESCOC(=O)/C(=N\O)C1=Nc2sc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C16H11Cl2N3O3S/c1-24-16(22)14(21-23)11-7-19-13(8-4-2-3-5-10(8)17)9-6-12(18)25-15(9)20-11/h2-6,23H,7H2,1H3/b21-14-
InChIKeyLUOURJWBMLUAMN-STZFKDTASA-N
MW396.26 g/mol
LogP3.98
Rot. Bonds3

About methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate

methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate (PubChem CID 135713198) has the molecular formula C16H11Cl2N3O3S and a molecular weight of 396.26 g/mol. Its IUPAC name is methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate
PubChem CID135713198
Molecular FormulaC16H11Cl2N3O3S
Molecular Weight396.26 g/mol
Exact Mass394.99
IUPAC Namemethyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate
SMILESCOC(=O)/C(=N\O)C1=Nc2sc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C16H11Cl2N3O3S/c1-24-16(22)14(21-23)11-7-19-13(8-4-2-3-5-10(8)17)9-6-12(18)25-15(9)20-11/h2-6,23H,7H2,1H3/b21-14-
InChIKeyLUOURJWBMLUAMN-STZFKDTASA-N
XLogP3.98
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate 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

N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide
CID 21317709
(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid
CID 135813221
ethyl 4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-13-carboxylate
CID 70600872
5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine
CID 21431454
methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
CID 54198908
[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
CID 21317687
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760
3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
CID 19815042
methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079782
methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate
CID 3070988
7-chloro-5-(2-chlorophenyl)-3H-pyrido[3,2-e][1,4]diazepin-2-amine
CID 110181250
3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate
CID 67902632

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate?
The IUPAC name of methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate (CID 135713198) is methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate.
What is the SMILES notation for methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate?
The canonical SMILES for methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate is COC(=O)/C(=N\O)C1=Nc2sc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate?
The InChIKey is LUOURJWBMLUAMN-STZFKDTASA-N. The full InChI is InChI=1S/C16H11Cl2N3O3S/c1-24-16(22)14(21-23)11-7-19-13(8-4-2-3-5-10(8)17)9-6-12(18)25-15(9)20-11/h2-6,23H,7H2,1H3/b21-14-.
What are the key properties of methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate?
methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate has a molecular weight of 396.26 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate is sourced from PubChem (CID 135713198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).