ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate

C24H22N6O2S — CID 142553098

IUPACethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate
SMILESCC.[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C#N)s1
InChIInChI=1S/C22H16N6O2S.C2H6/c23-12-14-10-11-17(31-14)19(24)30-22(25)28-20-21(29)26-16-9-5-4-8-15(16)18(27-20)13-6-2-1-3-7-13;1-2/h1-11,20,24H,(H2,25,28)(H,26,29);1-2H3/b24-19+;
InChIKeyJDAPIDQOETUDPZ-UUWMJBOLSA-N
MW458.55 g/mol
LogP4.12
Rot. Bonds3

About ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate

ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate (PubChem CID 142553098) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate.

Molecular Properties

Compound Nameethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate
PubChem CID142553098
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Nameethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate
SMILESCC.[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C#N)s1
InChIInChI=1S/C22H16N6O2S.C2H6/c23-12-14-10-11-17(31-14)19(24)30-22(25)28-20-21(29)26-16-9-5-4-8-15(16)18(27-20)13-6-2-1-3-7-13;1-2/h1-11,20,24H,(H2,25,28)(H,26,29);1-2H3/b24-19+;
InChIKeyJDAPIDQOETUDPZ-UUWMJBOLSA-N
XLogP4.12
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate?
The IUPAC name of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate (CID 142553098) is ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate.
What is the SMILES notation for ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate?
The canonical SMILES for ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate is CC.[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C#N)s1.
What is the InChIKey of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate?
The InChIKey is JDAPIDQOETUDPZ-UUWMJBOLSA-N. The full InChI is InChI=1S/C22H16N6O2S.C2H6/c23-12-14-10-11-17(31-14)19(24)30-22(25)28-20-21(29)26-16-9-5-4-8-15(16)18(27-20)13-6-2-1-3-7-13;1-2/h1-11,20,24H,(H2,25,28)(H,26,29);1-2H3/b24-19+;.
What are the key properties of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate?
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate has a molecular weight of 458.55 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate is sourced from PubChem (CID 142553098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).