5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide

C21H26N2O3S — CID 53188035

IUPAC5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
SMILESCCOc1cccc(CNC(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)c1
InChIInChI=1S/C21H26N2O3S/c1-4-26-17-7-5-6-14(10-17)13-22-20(24)15-8-9-18-16(11-15)12-19(27-18)21(25)23(2)3/h5-7,10,12,15H,4,8-9,11,13H2,1-3H3,(H,22,24)
InChIKeyAOAILALFSPVYLY-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.27
Rot. Bonds6

About 5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide

5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide (PubChem CID 53188035) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
PubChem CID53188035
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
SMILESCCOc1cccc(CNC(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)c1
InChIInChI=1S/C21H26N2O3S/c1-4-26-17-7-5-6-14(10-17)13-22-20(24)15-8-9-18-16(11-15)12-19(27-18)21(25)23(2)3/h5-7,10,12,15H,4,8-9,11,13H2,1-3H3,(H,22,24)
InChIKeyAOAILALFSPVYLY-UHFFFAOYSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The IUPAC name of 5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide (CID 53188035) is 5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide is CCOc1cccc(CNC(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)c1.
What is the InChIKey of 5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The InChIKey is AOAILALFSPVYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-26-17-7-5-6-14(10-17)13-22-20(24)15-8-9-18-16(11-15)12-19(27-18)21(25)23(2)3/h5-7,10,12,15H,4,8-9,11,13H2,1-3H3,(H,22,24).
What are the key properties of 5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide is sourced from PubChem (CID 53188035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).