3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide

C20H17ClFNO3S — CID 55907338

IUPAC3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17ClFNO3S/c1-2-14(11-3-6-15-16(9-11)26-8-7-25-15)23-20(24)19-18(21)13-5-4-12(22)10-17(13)27-19/h3-6,9-10,14H,2,7-8H2,1H3,(H,23,24)
InChIKeyBFPHIOQKALUKNV-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.35
Rot. Bonds4

About 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 55907338) has the molecular formula C20H17ClFNO3S and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID55907338
Molecular FormulaC20H17ClFNO3S
Molecular Weight405.88 g/mol
Exact Mass405.06
IUPAC Name3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17ClFNO3S/c1-2-14(11-3-6-15-16(9-11)26-8-7-25-15)23-20(24)19-18(21)13-5-4-12(22)10-17(13)27-19/h3-6,9-10,14H,2,7-8H2,1H3,(H,23,24)
InChIKeyBFPHIOQKALUKNV-UHFFFAOYSA-N
XLogP5.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
CID 16559430
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 18143521
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 51323831
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 17330653
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 48579382

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 55907338) is 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide is CCC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is BFPHIOQKALUKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3S/c1-2-14(11-3-6-15-16(9-11)26-8-7-25-15)23-20(24)19-18(21)13-5-4-12(22)10-17(13)27-19/h3-6,9-10,14H,2,7-8H2,1H3,(H,23,24).
What are the key properties of 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 405.88 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55907338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).