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

C14H17NO5S — CID 42958960

IUPAC1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESCOc1ccc(N2C(=O)CC3CS(=O)(=O)CC32)c(OC)c1
InChIInChI=1S/C14H17NO5S/c1-19-10-3-4-11(13(6-10)20-2)15-12-8-21(17,18)7-9(12)5-14(15)16/h3-4,6,9,12H,5,7-8H2,1-2H3
InChIKeyVATWDXNNZQSYIC-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.85
Rot. Bonds3

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

1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 42958960) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID42958960
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESCOc1ccc(N2C(=O)CC3CS(=O)(=O)CC32)c(OC)c1
InChIInChI=1S/C14H17NO5S/c1-19-10-3-4-11(13(6-10)20-2)15-12-8-21(17,18)7-9(12)5-14(15)16/h3-4,6,9,12H,5,7-8H2,1-2H3
InChIKeyVATWDXNNZQSYIC-UHFFFAOYSA-N
XLogP0.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958938
(3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 7290279
N-[(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7720529
(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196315
N-[3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 4892590
N-[(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7658507
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4750076
5-[[(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 40979433
5-[[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 40979430
(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119565
(3aS,6aS)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 8833557
N-[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39740249

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 42958960) is 1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is COc1ccc(N2C(=O)CC3CS(=O)(=O)CC32)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is VATWDXNNZQSYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-19-10-3-4-11(13(6-10)20-2)15-12-8-21(17,18)7-9(12)5-14(15)16/h3-4,6,9,12H,5,7-8H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 311.36 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 42958960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).