methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate

C14H8ClNO4S — CID 696453

IUPACmethyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1ccsc1Cl)C2=O
InChIInChI=1S/C14H8ClNO4S/c1-20-14(19)7-2-3-8-9(6-7)13(18)16(12(8)17)10-4-5-21-11(10)15/h2-6H,1H3
InChIKeyFSIICTYXGOKOHQ-UHFFFAOYSA-N
MW321.74 g/mol
LogP2.99
Rot. Bonds2

About methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate

methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 696453) has the molecular formula C14H8ClNO4S and a molecular weight of 321.74 g/mol. Its IUPAC name is methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID696453
Molecular FormulaC14H8ClNO4S
Molecular Weight321.74 g/mol
Exact Mass320.99
IUPAC Namemethyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1ccsc1Cl)C2=O
InChIInChI=1S/C14H8ClNO4S/c1-20-14(19)7-2-3-8-9(6-7)13(18)16(12(8)17)10-4-5-21-11(10)15/h2-6H,1H3
InChIKeyFSIICTYXGOKOHQ-UHFFFAOYSA-N
XLogP2.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23852827
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110707
methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 4114720
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 983705
2-(4-carbonochloridoylphenyl)-1,3-dioxoisoindole-5-carbonyl chloride
CID 3557802
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
methyl 3-[[2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-hydroxybenzoate
CID 108768103

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate (CID 696453) is methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(c1ccsc1Cl)C2=O.
What is the InChIKey of methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FSIICTYXGOKOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO4S/c1-20-14(19)7-2-3-8-9(6-7)13(18)16(12(8)17)10-4-5-21-11(10)15/h2-6H,1H3.
What are the key properties of methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate?
methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 321.74 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 696453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).