3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

C23H20ClN5O4 — CID 19157523

IUPAC3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1c(C(=O)NNC(=O)c2ccncc2)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2
InChIInChI=1S/C23H20ClN5O4/c1-13-19-17(26-27-22(31)15-4-2-5-16(24)12-15)6-3-7-18(19)33-20(13)23(32)29-28-21(30)14-8-10-25-11-9-14/h2,4-5,8-12H,3,6-7H2,1H3,(H,27,31)(H,28,30)(H,29,32)/b26-17+
InChIKeyMIWJZKZRBGSGCE-YZSQISJMSA-N
MW465.90 g/mol
LogP3.18
Rot. Bonds4

About 3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19157523) has the molecular formula C23H20ClN5O4 and a molecular weight of 465.90 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
PubChem CID19157523
Molecular FormulaC23H20ClN5O4
Molecular Weight465.90 g/mol
Exact Mass465.12
IUPAC Name3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1c(C(=O)NNC(=O)c2ccncc2)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2
InChIInChI=1S/C23H20ClN5O4/c1-13-19-17(26-27-22(31)15-4-2-5-16(24)12-15)6-3-7-18(19)33-20(13)23(32)29-28-21(30)14-8-10-25-11-9-14/h2,4-5,8-12H,3,6-7H2,1H3,(H,27,31)(H,28,30)(H,29,32)/b26-17+
InChIKeyMIWJZKZRBGSGCE-YZSQISJMSA-N
XLogP3.18
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157513
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158349
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157184
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161214
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157529
3-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157526
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157489
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157484
3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157514
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157552
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide
CID 19163059
2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19158015

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The IUPAC name of 3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19157523) is 3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The canonical SMILES for 3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1c(C(=O)NNC(=O)c2ccncc2)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2.
What is the InChIKey of 3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The InChIKey is MIWJZKZRBGSGCE-YZSQISJMSA-N. The full InChI is InChI=1S/C23H20ClN5O4/c1-13-19-17(26-27-22(31)15-4-2-5-16(24)12-15)6-3-7-18(19)33-20(13)23(32)29-28-21(30)14-8-10-25-11-9-14/h2,4-5,8-12H,3,6-7H2,1H3,(H,27,31)(H,28,30)(H,29,32)/b26-17+.
What are the key properties of 3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 465.90 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19157523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).