(4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate

C17H21NO2S — CID 64776497

IUPAC(4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate
SMILESCCC1CCC(OC(=O)c2cc3cc(N)ccc3s2)CC1
InChIInChI=1S/C17H21NO2S/c1-2-11-3-6-14(7-4-11)20-17(19)16-10-12-9-13(18)5-8-15(12)21-16/h5,8-11,14H,2-4,6-7,18H2,1H3
InChIKeyLOXSIKRKUVRGMR-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.61
Rot. Bonds3

About (4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate

(4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate (PubChem CID 64776497) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is (4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate
PubChem CID64776497
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name(4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate
SMILESCCC1CCC(OC(=O)c2cc3cc(N)ccc3s2)CC1
InChIInChI=1S/C17H21NO2S/c1-2-11-3-6-14(7-4-11)20-17(19)16-10-12-9-13(18)5-8-15(12)21-16/h5,8-11,14H,2-4,6-7,18H2,1H3
InChIKeyLOXSIKRKUVRGMR-UHFFFAOYSA-N
XLogP4.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.61
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 (4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate (CID 64776497) is (4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate is CCC1CCC(OC(=O)c2cc3cc(N)ccc3s2)CC1.
What is the InChIKey of (4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate?
The InChIKey is LOXSIKRKUVRGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-11-3-6-14(7-4-11)20-17(19)16-10-12-9-13(18)5-8-15(12)21-16/h5,8-11,14H,2-4,6-7,18H2,1H3.
What are the key properties of (4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate?
(4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 64776497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).