N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C18H19Cl2NOS — CID 4681139

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc(Cl)ccc2c1Cl)C1CC2CCC1C2
InChIInChI=1S/C18H19Cl2NOS/c1-9(14-7-10-2-3-11(14)6-10)21-18(22)17-16(20)13-5-4-12(19)8-15(13)23-17/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,21,22)
InChIKeyRETFDUUCTYPBBO-UHFFFAOYSA-N
MW368.33 g/mol
LogP5.76
Rot. Bonds3

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 4681139) has the molecular formula C18H19Cl2NOS and a molecular weight of 368.33 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID4681139
Molecular FormulaC18H19Cl2NOS
Molecular Weight368.33 g/mol
Exact Mass367.06
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc(Cl)ccc2c1Cl)C1CC2CCC1C2
InChIInChI=1S/C18H19Cl2NOS/c1-9(14-7-10-2-3-11(14)6-10)21-18(22)17-16(20)13-5-4-12(19)8-15(13)23-17/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,21,22)
InChIKeyRETFDUUCTYPBBO-UHFFFAOYSA-N
XLogP5.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.33
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 98689879
methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19651497
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chloropyridine-2-carboxamide
CID 43087425
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 124550131
3,6-dichloro-N-[(1R,2R)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 2402804
3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 71897463
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-chlorophenyl)urea
CID 3091316
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 19509390

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 4681139) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is CC(NC(=O)c1sc2cc(Cl)ccc2c1Cl)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is RETFDUUCTYPBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NOS/c1-9(14-7-10-2-3-11(14)6-10)21-18(22)17-16(20)13-5-4-12(19)8-15(13)23-17/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,21,22).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 368.33 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4681139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).