1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C13H13NO3S — CID 168672013

IUPAC1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1OCc2ccc(N3CC(CS)CC3=O)cc21
InChIInChI=1S/C13H13NO3S/c15-12-3-8(7-18)5-14(12)10-2-1-9-6-17-13(16)11(9)4-10/h1-2,4,8,18H,3,5-7H2
InChIKeyUPRRCBKSUORFFD-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.64
Rot. Bonds2

About 1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672013) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672013
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1OCc2ccc(N3CC(CS)CC3=O)cc21
InChIInChI=1S/C13H13NO3S/c15-12-3-8(7-18)5-14(12)10-2-1-9-6-17-13(16)11(9)4-10/h1-2,4,8,18H,3,5-7H2
InChIKeyUPRRCBKSUORFFD-UHFFFAOYSA-N
XLogP1.64
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one
CID 168689659
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671536
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672180
5-oxo-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
CID 75465472
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
CID 168505993

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672013) is 1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1OCc2ccc(N3CC(CS)CC3=O)cc21.
What is the InChIKey of 1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is UPRRCBKSUORFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c15-12-3-8(7-18)5-14(12)10-2-1-9-6-17-13(16)11(9)4-10/h1-2,4,8,18H,3,5-7H2.
What are the key properties of 1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 263.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).