2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate

C15H17NO3S — CID 65166037

IUPAC2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate
SMILESNc1ccc2sc(C(=O)OCCC3CCCO3)cc2c1
InChIInChI=1S/C15H17NO3S/c16-11-3-4-13-10(8-11)9-14(20-13)15(17)19-7-5-12-2-1-6-18-12/h3-4,8-9,12H,1-2,5-7,16H2
InChIKeyCCDSVNCDVQRNOV-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.21
Rot. Bonds4

About 2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate

2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate (PubChem CID 65166037) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate
PubChem CID65166037
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate
SMILESNc1ccc2sc(C(=O)OCCC3CCCO3)cc2c1
InChIInChI=1S/C15H17NO3S/c16-11-3-4-13-10(8-11)9-14(20-13)15(17)19-7-5-12-2-1-6-18-12/h3-4,8-9,12H,1-2,5-7,16H2
InChIKeyCCDSVNCDVQRNOV-UHFFFAOYSA-N
XLogP3.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(oxolan-2-yl)ethyl 4-amino-2-methylbenzoate
CID 65166044
2-(oxolan-2-yl)ethyl 5-amino-2-methylbenzoate
CID 65166146
2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61308109
(4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate
CID 64776497
3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate
CID 65166403
cyanomethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61322534
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
5-amino-N-(cyclobutylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 62860747
3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate
CID 99822015
5-amino-N-[2-(oxolan-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 61127124
2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 55090459
2-methylbutyl 5-amino-1-benzothiophene-2-carboxylate
CID 62105155

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate (CID 65166037) is 2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate is Nc1ccc2sc(C(=O)OCCC3CCCO3)cc2c1.
What is the InChIKey of 2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate?
The InChIKey is CCDSVNCDVQRNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c16-11-3-4-13-10(8-11)9-14(20-13)15(17)19-7-5-12-2-1-6-18-12/h3-4,8-9,12H,1-2,5-7,16H2.
What are the key properties of 2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate?
2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 65166037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).