2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate

C17H13ClN2O3S — CID 2632805

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate
SMILESO=C(OCCNC(=O)c1sc2ccccc2c1Cl)c1ccncc1
InChIInChI=1S/C17H13ClN2O3S/c18-14-12-3-1-2-4-13(12)24-15(14)16(21)20-9-10-23-17(22)11-5-7-19-8-6-11/h1-8H,9-10H2,(H,20,21)
InChIKeyKVXSPOULXXSQBI-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.54
Rot. Bonds5

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate (PubChem CID 2632805) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate
PubChem CID2632805
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate
SMILESO=C(OCCNC(=O)c1sc2ccccc2c1Cl)c1ccncc1
InChIInChI=1S/C17H13ClN2O3S/c18-14-12-3-1-2-4-13(12)24-15(14)16(21)20-9-10-23-17(22)11-5-7-19-8-6-11/h1-8H,9-10H2,(H,20,21)
InChIKeyKVXSPOULXXSQBI-UHFFFAOYSA-N
XLogP3.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-[3-(2-methoxyethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 17218930
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride
CID 18527249
methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
CID 103879219
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107833904
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
CID 9228140
3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 95740862

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate (CID 2632805) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate is O=C(OCCNC(=O)c1sc2ccccc2c1Cl)c1ccncc1.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate?
The InChIKey is KVXSPOULXXSQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c18-14-12-3-1-2-4-13(12)24-15(14)16(21)20-9-10-23-17(22)11-5-7-19-8-6-11/h1-8H,9-10H2,(H,20,21).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate has a molecular weight of 360.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate is sourced from PubChem (CID 2632805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).