methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate

C18H19NO3S — CID 2344203

IUPACmethyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H19NO3S/c1-22-18(21)13-8-6-12(7-9-13)11-19-17(20)16-10-14-4-2-3-5-15(14)23-16/h6-10H,2-5,11H2,1H3,(H,19,20)
InChIKeyFXBUFTXXHNSRPZ-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.34
Rot. Bonds4

About methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate

methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate (PubChem CID 2344203) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate
PubChem CID2344203
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H19NO3S/c1-22-18(21)13-8-6-12(7-9-13)11-19-17(20)16-10-14-4-2-3-5-15(14)23-16/h6-10H,2-5,11H2,1H3,(H,19,20)
InChIKeyFXBUFTXXHNSRPZ-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate (CID 2344203) is methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate?
The InChIKey is FXBUFTXXHNSRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-22-18(21)13-8-6-12(7-9-13)11-19-17(20)16-10-14-4-2-3-5-15(14)23-16/h6-10H,2-5,11H2,1H3,(H,19,20).
What are the key properties of methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate?
methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate has a molecular weight of 329.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate is sourced from PubChem (CID 2344203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).