N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H22ClNOS — CID 7920531

IUPACN-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H22ClNOS/c1-3-12-9-10-15(20)14(4-2)18(12)21-19(22)17-11-13-7-5-6-8-16(13)23-17/h9-11H,3-8H2,1-2H3,(H,21,22)
InChIKeyHXARFFJQXMJXED-UHFFFAOYSA-N
MW347.91 g/mol
LogP5.66
Rot. Bonds4

About N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7920531) has the molecular formula C19H22ClNOS and a molecular weight of 347.91 g/mol. Its IUPAC name is N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7920531
Molecular FormulaC19H22ClNOS
Molecular Weight347.91 g/mol
Exact Mass347.11
IUPAC NameN-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H22ClNOS/c1-3-12-9-10-15(20)14(4-2)18(12)21-19(22)17-11-13-7-5-6-8-16(13)23-17/h9-11H,3-8H2,1-2H3,(H,21,22)
InChIKeyHXARFFJQXMJXED-UHFFFAOYSA-N
XLogP5.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.91
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64788914
N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7788310
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
N-(5-bromo-2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63531172
N'-(4-ethyl-5-methylthiophene-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 17479567
N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60794958
N-(5-bromo-2-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62908077
N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2671075
N-[2-(ethylaminomethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119440726
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 37438512
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7920531) is N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCc1ccc(Cl)c(CC)c1NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is HXARFFJQXMJXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNOS/c1-3-12-9-10-15(20)14(4-2)18(12)21-19(22)17-11-13-7-5-6-8-16(13)23-17/h9-11H,3-8H2,1-2H3,(H,21,22).
What are the key properties of N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 347.91 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7920531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).