N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide

C23H21ClN4O5 — CID 19161214

IUPACN-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3cccc(Cl)c3)c(C)c21
InChIInChI=1S/C23H21ClN4O5/c1-12-19-17(25-27-22(30)16-9-10-32-13(16)2)7-4-8-18(19)33-20(12)23(31)28-26-21(29)14-5-3-6-15(24)11-14/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)/b25-17+
InChIKeyNNJKKYBWDKEWFY-KOEQRZSOSA-N
MW468.90 g/mol
LogP3.69
Rot. Bonds4

About N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide

N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide (PubChem CID 19161214) has the molecular formula C23H21ClN4O5 and a molecular weight of 468.90 g/mol. Its IUPAC name is N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
PubChem CID19161214
Molecular FormulaC23H21ClN4O5
Molecular Weight468.90 g/mol
Exact Mass468.12
IUPAC NameN-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3cccc(Cl)c3)c(C)c21
InChIInChI=1S/C23H21ClN4O5/c1-12-19-17(25-27-22(30)16-9-10-32-13(16)2)7-4-8-18(19)33-20(12)23(31)28-26-21(29)14-5-3-6-15(24)11-14/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)/b25-17+
InChIKeyNNJKKYBWDKEWFY-KOEQRZSOSA-N
XLogP3.69
TPSA125.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.69
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

N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161205
3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157513
3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157523
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161206
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157184
(4E)-N-(2,4-dichlorophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161110
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157529
4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156330
3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157514
3-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157526
(4E)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161157
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 N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide (CID 19161214) is N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3cccc(Cl)c3)c(C)c21.
What is the InChIKey of N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide?
The InChIKey is NNJKKYBWDKEWFY-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H21ClN4O5/c1-12-19-17(25-27-22(30)16-9-10-32-13(16)2)7-4-8-18(19)33-20(12)23(31)28-26-21(29)14-5-3-6-15(24)11-14/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)/b25-17+.
What are the key properties of N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide?
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide has a molecular weight of 468.90 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 19161214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).