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

C18H18N2O5S — CID 168537947

IUPAC5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(NC=C3C(=O)OC(C)(C)OC3=O)ccc2s1
InChIInChI=1S/C18H18N2O5S/c1-18(2)24-16(22)12(17(23)25-18)9-19-11-5-6-13-10(7-11)8-14(26-13)15(21)20(3)4/h5-9,19H,1-4H3
InChIKeyNJGIHNPZVBRSSC-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.73
Rot. Bonds3

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

5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 168537947) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
PubChem CID168537947
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(NC=C3C(=O)OC(C)(C)OC3=O)ccc2s1
InChIInChI=1S/C18H18N2O5S/c1-18(2)24-16(22)12(17(23)25-18)9-19-11-5-6-13-10(7-11)8-14(26-13)15(21)20(3)4/h5-9,19H,1-4H3
InChIKeyNJGIHNPZVBRSSC-UHFFFAOYSA-N
XLogP2.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
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]-1-benzothiophene-2-carboxylic acid
CID 168541017
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
N,N-dimethyl-5-(methylamino)-1-benzothiophene-2-carboxamide
CID 145325649
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
CID 168537487
N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide
CID 168539748
5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537074
5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 168597134
5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 168521294
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid
CID 168511855
5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538818
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide (CID 168537947) is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1cc2cc(NC=C3C(=O)OC(C)(C)OC3=O)ccc2s1.
What is the InChIKey of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The InChIKey is NJGIHNPZVBRSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-18(2)24-16(22)12(17(23)25-18)9-19-11-5-6-13-10(7-11)8-14(26-13)15(21)20(3)4/h5-9,19H,1-4H3.
What are the key properties of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 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]-N,N-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 168537947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).