methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate

C22H24N2O4S — CID 53187939

IUPACmethyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)c1
InChIInChI=1S/C22H24N2O4S/c1-28-22(27)15-5-4-6-17(12-15)23-20(25)14-7-8-18-16(11-14)13-19(29-18)21(26)24-9-2-3-10-24/h4-6,12-14H,2-3,7-11H2,1H3,(H,23,25)
InChIKeyJZAGLIFJBIIRHH-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.51
Rot. Bonds4

About methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate

methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate (PubChem CID 53187939) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate
PubChem CID53187939
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namemethyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)c1
InChIInChI=1S/C22H24N2O4S/c1-28-22(27)15-5-4-6-17(12-15)23-20(25)14-7-8-18-16(11-14)13-19(29-18)21(26)24-9-2-3-10-24/h4-6,12-14H,2-3,7-11H2,1H3,(H,23,25)
InChIKeyJZAGLIFJBIIRHH-UHFFFAOYSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate (CID 53187939) is methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)c1.
What is the InChIKey of methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate?
The InChIKey is JZAGLIFJBIIRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-28-22(27)15-5-4-6-17(12-15)23-20(25)14-7-8-18-16(11-14)13-19(29-18)21(26)24-9-2-3-10-24/h4-6,12-14H,2-3,7-11H2,1H3,(H,23,25).
What are the key properties of methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate?
methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate has a molecular weight of 412.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]amino]benzoate is sourced from PubChem (CID 53187939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).