amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C23H26N6O3S — CID 145236526

IUPACamino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1ccsc1NCCOC
InChIInChI=1S/C15H13N3O.C8H13N3O2S/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;1-12-4-3-11-8-6(2-5-14-8)7(9)13-10/h1-9,14H,16H2,(H,17,19);2,5,9,11H,3-4,10H2,1H3/b;9-7-
InChIKeyMNKSYZOIFVVBNB-QFWHIOIXSA-N
MW466.57 g/mol
LogP2.78
Rot. Bonds6

About amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145236526) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Nameamino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID145236526
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Nameamino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1ccsc1NCCOC
InChIInChI=1S/C15H13N3O.C8H13N3O2S/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;1-12-4-3-11-8-6(2-5-14-8)7(9)13-10/h1-9,14H,16H2,(H,17,19);2,5,9,11H,3-4,10H2,1H3/b;9-7-
InChIKeyMNKSYZOIFVVBNB-QFWHIOIXSA-N
XLogP2.78
TPSA147.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino 2-(2-methoxyethylamino)thiophene-3-carboximidate
CID 145236527
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate
CID 145236685
amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236457
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrobromide
CID 18917698
amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236569
amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 142552741
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methylthiophene-2-carboximidate
CID 149049577
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-thiazole-4-carboximidate
CID 142553150
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate
CID 142552825
3-amino-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 90088874
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-4-carboximidate
CID 138515255
3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
CID 5279187

Frequently Asked Questions

What is the IUPAC name of amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145236526) is amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is NC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1ccsc1NCCOC.
What is the InChIKey of amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is MNKSYZOIFVVBNB-QFWHIOIXSA-N. The full InChI is InChI=1S/C15H13N3O.C8H13N3O2S/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;1-12-4-3-11-8-6(2-5-14-8)7(9)13-10/h1-9,14H,16H2,(H,17,19);2,5,9,11H,3-4,10H2,1H3/b;9-7-.
What are the key properties of amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 466.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145236526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).