ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate

C17H17ClFNO3S — CID 2326599

IUPACethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIInChI=1S/C17H17ClFNO3S/c1-2-23-17(22)10-5-7-20(8-6-10)16(21)15-14(18)12-4-3-11(19)9-13(12)24-15/h3-4,9-10H,2,5-8H2,1H3
InChIKeyXLRCKYHYWLVVRR-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.11
Rot. Bonds3

About ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate

ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 2326599) has the molecular formula C17H17ClFNO3S and a molecular weight of 369.85 g/mol. Its IUPAC name is ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID2326599
Molecular FormulaC17H17ClFNO3S
Molecular Weight369.85 g/mol
Exact Mass369.06
IUPAC Nameethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIInChI=1S/C17H17ClFNO3S/c1-2-23-17(22)10-5-7-20(8-6-10)16(21)15-14(18)12-4-3-11(19)9-13(12)24-15/h3-4,9-10H,2,5-8H2,1H3
InChIKeyXLRCKYHYWLVVRR-UHFFFAOYSA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
ethyl (3R)-1-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 2395103
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398251
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166335819
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039420
1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 5141239
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate
CID 60562915

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate (CID 2326599) is ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1.
What is the InChIKey of ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is XLRCKYHYWLVVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3S/c1-2-23-17(22)10-5-7-20(8-6-10)16(21)15-14(18)12-4-3-11(19)9-13(12)24-15/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate?
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 2326599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).