2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide

C27H21N5O5 — CID 155545779

IUPAC2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4c(C(N)=O)cccc4[nH]3)cc1)C2=O
InChIInChI=1S/C27H21N5O5/c28-25(34)16-3-2-6-19-22(16)32-21(31-19)11-12-30-27(36)15-9-7-14(8-10-15)13-20-23(33)17-4-1-5-18(26(29)35)24(17)37-20/h1-10,13H,11-12H2,(H2,28,34)(H2,29,35)(H,30,36)(H,31,32)/b20-13-
InChIKeyMWUSNBQNIIMQRN-MOSHPQCFSA-N
MW495.50 g/mol
LogP2.35
Rot. Bonds7

About 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide

2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 155545779) has the molecular formula C27H21N5O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide
PubChem CID155545779
Molecular FormulaC27H21N5O5
Molecular Weight495.50 g/mol
Exact Mass495.15
IUPAC Name2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4c(C(N)=O)cccc4[nH]3)cc1)C2=O
InChIInChI=1S/C27H21N5O5/c28-25(34)16-3-2-6-19-22(16)32-21(31-19)11-12-30-27(36)15-9-7-14(8-10-15)13-20-23(33)17-4-1-5-18(26(29)35)24(17)37-20/h1-10,13H,11-12H2,(H2,28,34)(H2,29,35)(H,30,36)(H,31,32)/b20-13-
InChIKeyMWUSNBQNIIMQRN-MOSHPQCFSA-N
XLogP2.35
TPSA170.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide (CID 155545779) is 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4c(C(N)=O)cccc4[nH]3)cc1)C2=O.
What is the InChIKey of 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is MWUSNBQNIIMQRN-MOSHPQCFSA-N. The full InChI is InChI=1S/C27H21N5O5/c28-25(34)16-3-2-6-19-22(16)32-21(31-19)11-12-30-27(36)15-9-7-14(8-10-15)13-20-23(33)17-4-1-5-18(26(29)35)24(17)37-20/h1-10,13H,11-12H2,(H2,28,34)(H2,29,35)(H,30,36)(H,31,32)/b20-13-.
What are the key properties of 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide?
2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 495.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 155545779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).