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

C16H18ClNO2S — CID 62842452

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1cc(OC)c(NC2CCCc3sccc32)cc1Cl
InChIInChI=1S/C16H18ClNO2S/c1-19-14-9-15(20-2)13(8-11(14)17)18-12-4-3-5-16-10(12)6-7-21-16/h6-9,12,18H,3-5H2,1-2H3
InChIKeyCMSLWAIEDGGPIJ-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.91
Rot. Bonds4

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

N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62842452) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62842452
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1cc(OC)c(NC2CCCc3sccc32)cc1Cl
InChIInChI=1S/C16H18ClNO2S/c1-19-14-9-15(20-2)13(8-11(14)17)18-12-4-3-5-16-10(12)6-7-21-16/h6-9,12,18H,3-5H2,1-2H3
InChIKeyCMSLWAIEDGGPIJ-UHFFFAOYSA-N
XLogP4.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.91
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-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841050
N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65021531
N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63442256
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107787596
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
CID 62840454
N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122390
N-(2-ethoxy-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840390
N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840429
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146
3,5-dichloro-6-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 102761994

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62842452) is N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1cc(OC)c(NC2CCCc3sccc32)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is CMSLWAIEDGGPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-19-14-9-15(20-2)13(8-11(14)17)18-12-4-3-5-16-10(12)6-7-21-16/h6-9,12,18H,3-5H2,1-2H3.
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 323.85 g/mol, XLogP of 4.91, 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-benzothiophen-4-amine is sourced from PubChem (CID 62842452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).