1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

C13H14ClNO3S — CID 42958938

IUPAC1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESCc1ccc(N2C(=O)CC3CS(=O)(=O)CC32)c(Cl)c1
InChIInChI=1S/C13H14ClNO3S/c1-8-2-3-11(10(14)4-8)15-12-7-19(17,18)6-9(12)5-13(15)16/h2-4,9,12H,5-7H2,1H3
InChIKeyRODIZHFEOVNNKH-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.80
Rot. Bonds1

About 1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 42958938) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID42958938
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESCc1ccc(N2C(=O)CC3CS(=O)(=O)CC32)c(Cl)c1
InChIInChI=1S/C13H14ClNO3S/c1-8-2-3-11(10(14)4-8)15-12-7-19(17,18)6-9(12)5-13(15)16/h2-4,9,12H,5-7H2,1H3
InChIKeyRODIZHFEOVNNKH-UHFFFAOYSA-N
XLogP1.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 42958938) is 1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is Cc1ccc(N2C(=O)CC3CS(=O)(=O)CC32)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is RODIZHFEOVNNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-8-2-3-11(10(14)4-8)15-12-7-19(17,18)6-9(12)5-13(15)16/h2-4,9,12H,5-7H2,1H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 299.78 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 42958938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).