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

C30H35N7O3S — CID 142552915

IUPACethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-2-carboximidate
SMILESCC.CC.[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1sc(C#N)cc1N1CCOCC1
InChIInChI=1S/C26H23N7O3S.2C2H6/c27-15-17-14-20(33-10-12-35-13-11-33)22(37-17)23(28)36-26(29)32-24-25(34)30-19-9-5-4-8-18(19)21(31-24)16-6-2-1-3-7-16;2*1-2/h1-9,14,24,28H,10-13H2,(H2,29,32)(H,30,34);2*1-2H3/b28-23+;;
InChIKeyDGWRUMWGQUWTOE-AKNWEKGFSA-N
MW573.72 g/mol
LogP4.98
Rot. Bonds4

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

ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-2-carboximidate (PubChem CID 142552915) has the molecular formula C30H35N7O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-2-carboximidate.

Molecular Properties

Compound Nameethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-2-carboximidate
PubChem CID142552915
Molecular FormulaC30H35N7O3S
Molecular Weight573.72 g/mol
Exact Mass573.25
IUPAC Nameethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-2-carboximidate
SMILESCC.CC.[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1sc(C#N)cc1N1CCOCC1
InChIInChI=1S/C26H23N7O3S.2C2H6/c27-15-17-14-20(33-10-12-35-13-11-33)22(37-17)23(28)36-26(29)32-24-25(34)30-19-9-5-4-8-18(19)21(31-24)16-6-2-1-3-7-16;2*1-2/h1-9,14,24,28H,10-13H2,(H2,29,32)(H,30,34);2*1-2H3/b28-23+;;
InChIKeyDGWRUMWGQUWTOE-AKNWEKGFSA-N
XLogP4.98
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-cyano-3-morpholin-4-ylthiophene-2-carboximidate?
The IUPAC name of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-2-carboximidate (CID 142552915) is ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-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-cyano-3-morpholin-4-ylthiophene-2-carboximidate?
The canonical SMILES for ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-2-carboximidate is CC.CC.[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1sc(C#N)cc1N1CCOCC1.
What is the InChIKey of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-2-carboximidate?
The InChIKey is DGWRUMWGQUWTOE-AKNWEKGFSA-N. The full InChI is InChI=1S/C26H23N7O3S.2C2H6/c27-15-17-14-20(33-10-12-35-13-11-33)22(37-17)23(28)36-26(29)32-24-25(34)30-19-9-5-4-8-18(19)21(31-24)16-6-2-1-3-7-16;2*1-2/h1-9,14,24,28H,10-13H2,(H2,29,32)(H,30,34);2*1-2H3/b28-23+;;.
What are the key properties of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-2-carboximidate?
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyano-3-morpholin-4-ylthiophene-2-carboximidate has a molecular weight of 573.72 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-cyano-3-morpholin-4-ylthiophene-2-carboximidate is sourced from PubChem (CID 142552915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).