(2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide

C15H15ClN2O4 — CID 95294228

IUPAC(2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)[C@@H]1Cc2cc(Cl)ccc2O1)[C@H]1CC(=O)NC1=O
InChIInChI=1S/C15H15ClN2O4/c1-2-18(10-7-13(19)17-14(10)20)15(21)12-6-8-5-9(16)3-4-11(8)22-12/h3-5,10,12H,2,6-7H2,1H3,(H,17,19,20)/t10-,12-/m0/s1
InChIKeyIDRALNGVRUKRPR-JQWIXIFHSA-N
MW322.75 g/mol
LogP0.91
Rot. Bonds3

About (2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 95294228) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is (2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID95294228
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name(2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)[C@@H]1Cc2cc(Cl)ccc2O1)[C@H]1CC(=O)NC1=O
InChIInChI=1S/C15H15ClN2O4/c1-2-18(10-7-13(19)17-14(10)20)15(21)12-6-8-5-9(16)3-4-11(8)22-12/h3-5,10,12H,2,6-7H2,1H3,(H,17,19,20)/t10-,12-/m0/s1
InChIKeyIDRALNGVRUKRPR-JQWIXIFHSA-N
XLogP0.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43577374
5-chloro-N-ethyl-N-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090415
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
(2S)-N-(2-amino-2-oxoethyl)-5-chloro-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95580315
(2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37005184
(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95157077
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43500568
(2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94813008
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate
CID 60779368
(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9488372

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 95294228) is (2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide is CCN(C(=O)[C@@H]1Cc2cc(Cl)ccc2O1)[C@H]1CC(=O)NC1=O.
What is the InChIKey of (2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is IDRALNGVRUKRPR-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-2-18(10-7-13(19)17-14(10)20)15(21)12-6-8-5-9(16)3-4-11(8)22-12/h3-5,10,12H,2,6-7H2,1H3,(H,17,19,20)/t10-,12-/m0/s1.
What are the key properties of (2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 322.75 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95294228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).