5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid

C16H13NO6S — CID 168541017

IUPAC5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc3sc(C(=O)O)cc3c2)C(=O)O1
InChIInChI=1S/C16H13NO6S/c1-16(2)22-14(20)10(15(21)23-16)7-17-9-3-4-11-8(5-9)6-12(24-11)13(18)19/h3-7,17H,1-2H3,(H,18,19)
InChIKeyLQTZNOKURCAFAZ-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.73
Rot. Bonds3

About 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid

5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid (PubChem CID 168541017) has the molecular formula C16H13NO6S and a molecular weight of 347.35 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid
PubChem CID168541017
Molecular FormulaC16H13NO6S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc3sc(C(=O)O)cc3c2)C(=O)O1
InChIInChI=1S/C16H13NO6S/c1-16(2)22-14(20)10(15(21)23-16)7-17-9-3-4-11-8(5-9)6-12(24-11)13(18)19/h3-7,17H,1-2H3,(H,18,19)
InChIKeyLQTZNOKURCAFAZ-UHFFFAOYSA-N
XLogP2.73
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 168537947
N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide
CID 168539748
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537074
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 168537556
5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538818
2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168538340
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537768

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid (CID 168541017) is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid is CC1(C)OC(=O)C(=CNc2ccc3sc(C(=O)O)cc3c2)C(=O)O1.
What is the InChIKey of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is LQTZNOKURCAFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6S/c1-16(2)22-14(20)10(15(21)23-16)7-17-9-3-4-11-8(5-9)6-12(24-11)13(18)19/h3-7,17H,1-2H3,(H,18,19).
What are the key properties of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid?
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168541017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).