2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate

C17H17NO2S — CID 79229035

IUPAC2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCC2Cc3ccccc3S2)ccc1N
InChIInChI=1S/C17H17NO2S/c1-11-8-13(6-7-15(11)18)17(19)20-10-14-9-12-4-2-3-5-16(12)21-14/h2-8,14H,9-10,18H2,1H3
InChIKeyZJVJXGFCUIXGDM-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.45
Rot. Bonds3

About 2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate

2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate (PubChem CID 79229035) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate
PubChem CID79229035
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCC2Cc3ccccc3S2)ccc1N
InChIInChI=1S/C17H17NO2S/c1-11-8-13(6-7-15(11)18)17(19)20-10-14-9-12-4-2-3-5-16(12)21-14/h2-8,14H,9-10,18H2,1H3
InChIKeyZJVJXGFCUIXGDM-UHFFFAOYSA-N
XLogP3.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate (CID 79229035) is 2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate is Cc1cc(C(=O)OCC2Cc3ccccc3S2)ccc1N.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate?
The InChIKey is ZJVJXGFCUIXGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-11-8-13(6-7-15(11)18)17(19)20-10-14-9-12-4-2-3-5-16(12)21-14/h2-8,14H,9-10,18H2,1H3.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate?
2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate has a molecular weight of 299.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate is sourced from PubChem (CID 79229035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).