[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C17H11ClINO3S — CID 2353387

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc(I)cc1
InChIInChI=1S/C17H11ClINO3S/c18-15-12-3-1-2-4-13(12)24-16(15)17(22)23-9-14(21)20-11-7-5-10(19)6-8-11/h1-8H,9H2,(H,20,21)
InChIKeyXDYYAOMOCWFPLI-UHFFFAOYSA-N
MW471.70 g/mol
LogP4.95
Rot. Bonds4

About [2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2353387) has the molecular formula C17H11ClINO3S and a molecular weight of 471.70 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2353387
Molecular FormulaC17H11ClINO3S
Molecular Weight471.70 g/mol
Exact Mass470.92
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc(I)cc1
InChIInChI=1S/C17H11ClINO3S/c18-15-12-3-1-2-4-13(12)24-16(15)17(22)23-9-14(21)20-11-7-5-10(19)6-8-11/h1-8H,9H2,(H,20,21)
InChIKeyXDYYAOMOCWFPLI-UHFFFAOYSA-N
XLogP4.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.70
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4590844
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4009733
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3570516
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3938560
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3889561
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2353387) is [2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc(I)cc1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is XDYYAOMOCWFPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClINO3S/c18-15-12-3-1-2-4-13(12)24-16(15)17(22)23-9-14(21)20-11-7-5-10(19)6-8-11/h1-8H,9H2,(H,20,21).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 471.70 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2353387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).