ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate

C17H13ClN2O3S — CID 4098664

IUPACethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc2ccccc12
InChIInChI=1S/C17H13ClN2O3S/c1-2-23-17(22)13-10-6-3-4-8-12(10)24-16(13)20-15(21)11-7-5-9-19-14(11)18/h3-9H,2H2,1H3,(H,20,21)
InChIKeyFDCZCVDQXWHMDE-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.38
Rot. Bonds4

About ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate

ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate (PubChem CID 4098664) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate
PubChem CID4098664
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Nameethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc2ccccc12
InChIInChI=1S/C17H13ClN2O3S/c1-2-23-17(22)13-10-6-3-4-8-12(10)24-16(13)20-15(21)11-7-5-9-19-14(11)18/h3-9H,2H2,1H3,(H,20,21)
InChIKeyFDCZCVDQXWHMDE-UHFFFAOYSA-N
XLogP4.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4626633
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 8699840
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate
CID 5128620
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102103
[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 4287162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate (CID 4098664) is ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc2ccccc12.
What is the InChIKey of ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate?
The InChIKey is FDCZCVDQXWHMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-2-23-17(22)13-10-6-3-4-8-12(10)24-16(13)20-15(21)11-7-5-9-19-14(11)18/h3-9H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate has a molecular weight of 360.82 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4098664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).