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

C17H18ClNO3S — CID 1245994

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2cc3c(s2)CCCC3)cc1Cl
InChIInChI=1S/C17H18ClNO3S/c1-21-13-9-14(22-2)12(8-11(13)18)19-17(20)16-7-10-5-3-4-6-15(10)23-16/h7-9H,3-6H2,1-2H3,(H,19,20)
InChIKeyHHJHSQZGRFBYJR-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.55
Rot. Bonds4

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

N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 1245994) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID1245994
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2cc3c(s2)CCCC3)cc1Cl
InChIInChI=1S/C17H18ClNO3S/c1-21-13-9-14(22-2)12(8-11(13)18)19-17(20)16-7-10-5-3-4-6-15(10)23-16/h7-9H,3-6H2,1-2H3,(H,19,20)
InChIKeyHHJHSQZGRFBYJR-UHFFFAOYSA-N
XLogP4.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 2348568
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1245385
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-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64788914
N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2671075
N-(2-amino-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63257703
N-(5-bromo-2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63531172
methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate
CID 51125904
(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 43463341
N-(5-bromo-2-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62908077
N-(2-amino-4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 29300465

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 1245994) is N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1cc(OC)c(NC(=O)c2cc3c(s2)CCCC3)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is HHJHSQZGRFBYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-21-13-9-14(22-2)12(8-11(13)18)19-17(20)16-7-10-5-3-4-6-15(10)23-16/h7-9H,3-6H2,1-2H3,(H,19,20).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 351.86 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1245994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).