methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate

C13H14ClNO3S — CID 103492810

IUPACmethyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate
SMILESCOC(=O)C(Cl)CNC(=O)C1CSc2ccccc21
InChIInChI=1S/C13H14ClNO3S/c1-18-13(17)10(14)6-15-12(16)9-7-19-11-5-3-2-4-8(9)11/h2-5,9-10H,6-7H2,1H3,(H,15,16)
InChIKeyUJRJVSIJFZIUQU-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.77
Rot. Bonds4

About methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate

methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate (PubChem CID 103492810) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate
PubChem CID103492810
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Namemethyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate
SMILESCOC(=O)C(Cl)CNC(=O)C1CSc2ccccc21
InChIInChI=1S/C13H14ClNO3S/c1-18-13(17)10(14)6-15-12(16)9-7-19-11-5-3-2-4-8(9)11/h2-5,9-10H,6-7H2,1H3,(H,15,16)
InChIKeyUJRJVSIJFZIUQU-UHFFFAOYSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107156979
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211894
N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106117492
N-(2-cyclopentyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 111427418
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
N-(2-hydroxy-2-thiophen-3-ylethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 103686128
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate?
The IUPAC name of methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate (CID 103492810) is methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate?
The canonical SMILES for methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate is COC(=O)C(Cl)CNC(=O)C1CSc2ccccc21.
What is the InChIKey of methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate?
The InChIKey is UJRJVSIJFZIUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-18-13(17)10(14)6-15-12(16)9-7-19-11-5-3-2-4-8(9)11/h2-5,9-10H,6-7H2,1H3,(H,15,16).
What are the key properties of methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate?
methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate has a molecular weight of 299.78 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate is sourced from PubChem (CID 103492810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).