N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H19NO2S — CID 62841050

IUPACN-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(NC2CCCc3sccc32)c(OC)c1
InChIInChI=1S/C16H19NO2S/c1-18-11-6-7-14(15(10-11)19-2)17-13-4-3-5-16-12(13)8-9-20-16/h6-10,13,17H,3-5H2,1-2H3
InChIKeyDVGNUUNYTNAYIY-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.25
Rot. Bonds4

About N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62841050) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62841050
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC NameN-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(NC2CCCc3sccc32)c(OC)c1
InChIInChI=1S/C16H19NO2S/c1-18-11-6-7-14(15(10-11)19-2)17-13-4-3-5-16-12(13)8-9-20-16/h6-10,13,17H,3-5H2,1-2H3
InChIKeyDVGNUUNYTNAYIY-UHFFFAOYSA-N
XLogP4.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842452
N-(2-ethoxy-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840390
2-chloro-N-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252038
4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol
CID 62842347
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841961
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82761829
4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
CID 62840454
2-chloro-N-(2-chloro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689896
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146
methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
CID 62841436

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62841050) is N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1ccc(NC2CCCc3sccc32)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is DVGNUUNYTNAYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-18-11-6-7-14(15(10-11)19-2)17-13-4-3-5-16-12(13)8-9-20-16/h6-10,13,17H,3-5H2,1-2H3.
What are the key properties of N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 289.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62841050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).