N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide

C16H14Cl2N4O2S — CID 21317709

IUPACN'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide
SMILESCC(O)C(=O)NNC1=Nc2sc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C16H14Cl2N4O2S/c1-8(23)15(24)22-21-13-7-19-14(9-4-2-3-5-11(9)17)10-6-12(18)25-16(10)20-13/h2-6,8,23H,7H2,1H3,(H,20,21)(H,22,24)
InChIKeyKQXBBMVQKIWNKG-UHFFFAOYSA-N
MW397.29 g/mol
LogP2.94
Rot. Bonds2

About N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide

N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide (PubChem CID 21317709) has the molecular formula C16H14Cl2N4O2S and a molecular weight of 397.29 g/mol. Its IUPAC name is N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide.

Molecular Properties

Compound NameN'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide
PubChem CID21317709
Molecular FormulaC16H14Cl2N4O2S
Molecular Weight397.29 g/mol
Exact Mass396.02
IUPAC NameN'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide
SMILESCC(O)C(=O)NNC1=Nc2sc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C16H14Cl2N4O2S/c1-8(23)15(24)22-21-13-7-19-14(9-4-2-3-5-11(9)17)10-6-12(18)25-16(10)20-13/h2-6,8,23H,7H2,1H3,(H,20,21)(H,22,24)
InChIKeyKQXBBMVQKIWNKG-UHFFFAOYSA-N
XLogP2.94
TPSA86.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate
CID 135713198
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760
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
[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
1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea
CID 67727729
1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate
CID 15135987
5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine
CID 21431454
2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]acetamide
CID 3087287
7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 12947075
7-(2-chlorophenyl)-4-ethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67728003
5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride
CID 21451007
[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate
CID 70449511

Frequently Asked Questions

What is the IUPAC name of N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide?
The IUPAC name of N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide (CID 21317709) is N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide.
What is the SMILES notation for N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide?
The canonical SMILES for N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide is CC(O)C(=O)NNC1=Nc2sc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide?
The InChIKey is KQXBBMVQKIWNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2S/c1-8(23)15(24)22-21-13-7-19-14(9-4-2-3-5-11(9)17)10-6-12(18)25-16(10)20-13/h2-6,8,23H,7H2,1H3,(H,20,21)(H,22,24).
What are the key properties of N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide?
N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide has a molecular weight of 397.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide is sourced from PubChem (CID 21317709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).