3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C17H21NOS — CID 82366349

IUPAC3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCOc1ccc(-c2c(N)sc3c2CCC(C)C3)c(C)c1
InChIInChI=1S/C17H21NOS/c1-10-4-6-14-15(8-10)20-17(18)16(14)13-7-5-12(19-3)9-11(13)2/h5,7,9-10H,4,6,8,18H2,1-3H3
InChIKeyMBGGPDPQRCRZLV-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.44
Rot. Bonds2

About 3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 82366349) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID82366349
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCOc1ccc(-c2c(N)sc3c2CCC(C)C3)c(C)c1
InChIInChI=1S/C17H21NOS/c1-10-4-6-14-15(8-10)20-17(18)16(14)13-7-5-12(19-3)9-11(13)2/h5,7,9-10H,4,6,8,18H2,1-3H3
InChIKeyMBGGPDPQRCRZLV-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17379210
3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366332
3-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366303
(2S,7S)-2-(2,4-dimethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1220405
methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756506
2-(3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4615223
2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 43029644
(6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 747208
N-(2,4-dimethoxyphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913417
7-methoxy-1'-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 110243498
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334746
2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3333593

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 82366349) is 3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is COc1ccc(-c2c(N)sc3c2CCC(C)C3)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is MBGGPDPQRCRZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-10-4-6-14-15(8-10)20-17(18)16(14)13-7-5-12(19-3)9-11(13)2/h5,7,9-10H,4,6,8,18H2,1-3H3.
What are the key properties of 3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 287.43 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 82366349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).