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

C28H28N6O3S — CID 138515502

IUPAC[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate
SMILES[H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(C2CC2)sc1N1CCOCC1
InChIInChI=1S/C28H28N6O3S/c29-24(20-16-22(17-10-11-17)38-27(20)34-12-14-36-15-13-34)37-28(30)33-25-26(35)31-21-9-5-4-8-19(21)23(32-25)18-6-2-1-3-7-18/h1-9,16-17,25,29H,10-15H2,(H2,30,33)(H,31,35)/b29-24+/t25-/m1/s1
InChIKeyWOEFFYTXCGHILX-JJMKSGPCSA-N
MW528.64 g/mol
LogP3.93
Rot. Bonds5

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

[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate (PubChem CID 138515502) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate.

Molecular Properties

Compound Name[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate
PubChem CID138515502
Molecular FormulaC28H28N6O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC Name[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate
SMILES[H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(C2CC2)sc1N1CCOCC1
InChIInChI=1S/C28H28N6O3S/c29-24(20-16-22(17-10-11-17)38-27(20)34-12-14-36-15-13-34)37-28(30)33-25-26(35)31-21-9-5-4-8-19(21)23(32-25)18-6-2-1-3-7-18/h1-9,16-17,25,29H,10-15H2,(H2,30,33)(H,31,35)/b29-24+/t25-/m1/s1
InChIKeyWOEFFYTXCGHILX-JJMKSGPCSA-N
XLogP3.93
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate?
The IUPAC name of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate (CID 138515502) is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate.
What is the SMILES notation for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate?
The canonical SMILES for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate is [H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(C2CC2)sc1N1CCOCC1.
What is the InChIKey of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate?
The InChIKey is WOEFFYTXCGHILX-JJMKSGPCSA-N. The full InChI is InChI=1S/C28H28N6O3S/c29-24(20-16-22(17-10-11-17)38-27(20)34-12-14-36-15-13-34)37-28(30)33-25-26(35)31-21-9-5-4-8-19(21)23(32-25)18-6-2-1-3-7-18/h1-9,16-17,25,29H,10-15H2,(H2,30,33)(H,31,35)/b29-24+/t25-/m1/s1.
What are the key properties of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate?
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate has a molecular weight of 528.64 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-cyclopropyl-2-morpholin-4-ylthiophene-3-carboximidate is sourced from PubChem (CID 138515502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).