N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C18H13ClFNO3S — CID 18143521

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13ClFNO3S/c1-9(10-2-5-13-14(6-10)24-8-23-13)21-18(22)17-16(19)12-4-3-11(20)7-15(12)25-17/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyHYXJBVTWLQSKHL-UHFFFAOYSA-N
MW377.82 g/mol
LogP4.91
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 18143521) has the molecular formula C18H13ClFNO3S and a molecular weight of 377.82 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID18143521
Molecular FormulaC18H13ClFNO3S
Molecular Weight377.82 g/mol
Exact Mass377.03
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13ClFNO3S/c1-9(10-2-5-13-14(6-10)24-8-23-13)21-18(22)17-16(19)12-4-3-11(20)7-15(12)25-17/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyHYXJBVTWLQSKHL-UHFFFAOYSA-N
XLogP4.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 51323831
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55907338
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 843900
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 18114854
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-difluorobenzamide
CID 78803541
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide
CID 20744362
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 98689879
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55860623

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 18143521) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is CC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is HYXJBVTWLQSKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3S/c1-9(10-2-5-13-14(6-10)24-8-23-13)21-18(22)17-16(19)12-4-3-11(20)7-15(12)25-17/h2-7,9H,8H2,1H3,(H,21,22).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 377.82 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18143521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).