N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C18H23NO3S — CID 119165124

IUPACN-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(CNC2CCCc3sccc32)c(OC)c1OC
InChIInChI=1S/C18H23NO3S/c1-20-15-8-7-12(17(21-2)18(15)22-3)11-19-14-5-4-6-16-13(14)9-10-23-16/h7-10,14,19H,4-6,11H2,1-3H3
InChIKeySZTXZOPMYXVHQH-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.94
Rot. Bonds6

About N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 119165124) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID119165124
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC NameN-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(CNC2CCCc3sccc32)c(OC)c1OC
InChIInChI=1S/C18H23NO3S/c1-20-15-8-7-12(17(21-2)18(15)22-3)11-19-14-5-4-6-16-13(14)9-10-23-16/h7-10,14,19H,4-6,11H2,1-3H3
InChIKeySZTXZOPMYXVHQH-UHFFFAOYSA-N
XLogP3.94
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840429
N-[(2,3,4-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3126346
N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65021531
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841129
4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol
CID 62842347
N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841961
N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841812
N-[(1-methylindol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107235644
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
N-[(3,5-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840612
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842452
3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide
CID 114480273

Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 119165124) is N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1ccc(CNC2CCCc3sccc32)c(OC)c1OC.
What is the InChIKey of N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SZTXZOPMYXVHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-20-15-8-7-12(17(21-2)18(15)22-3)11-19-14-5-4-6-16-13(14)9-10-23-16/h7-10,14,19H,4-6,11H2,1-3H3.
What are the key properties of N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 333.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 119165124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).