(2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate

C15H12ClNO4S — CID 3375794

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate
SMILESCc1c(CC(=O)ON2C(=O)CCC2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C15H12ClNO4S/c1-8-10-6-9(16)2-3-11(10)22-12(8)7-15(20)21-17-13(18)4-5-14(17)19/h2-3,6H,4-5,7H2,1H3
InChIKeySCJJBRPUGCRVIT-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.01
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate

(2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate (PubChem CID 3375794) has the molecular formula C15H12ClNO4S and a molecular weight of 337.78 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate
PubChem CID3375794
Molecular FormulaC15H12ClNO4S
Molecular Weight337.78 g/mol
Exact Mass337.02
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate
SMILESCc1c(CC(=O)ON2C(=O)CCC2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C15H12ClNO4S/c1-8-10-6-9(16)2-3-11(10)22-12(8)7-15(20)21-17-13(18)4-5-14(17)19/h2-3,6H,4-5,7H2,1H3
InChIKeySCJJBRPUGCRVIT-UHFFFAOYSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.01
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

2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine
CID 122082640
methyl 2-(3-methyl-1-benzothiophen-2-yl)acetate
CID 70535480
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
CID 146010828
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
6-chloro-2,3-dimethylthiochromen-4-one
CID 86172878
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate
CID 58571982
(2,5-dioxopyrrolidin-1-yl) 4-chloropyridine-2-carboxylate
CID 154824703
2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid
CID 84742718
(2,5-dioxopyrrolidin-1-yl) 3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoate
CID 163619946
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate (CID 3375794) is (2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate is Cc1c(CC(=O)ON2C(=O)CCC2=O)sc2ccc(Cl)cc12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate?
The InChIKey is SCJJBRPUGCRVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4S/c1-8-10-6-9(16)2-3-11(10)22-12(8)7-15(20)21-17-13(18)4-5-14(17)19/h2-3,6H,4-5,7H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate?
(2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate has a molecular weight of 337.78 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate is sourced from PubChem (CID 3375794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).