(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone

C17H19NOS — CID 4961650

IUPAC(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1
InChIInChI=1S/C17H19NOS/c1-10-4-3-5-12(8-10)16(19)15-13-7-6-11(2)9-14(13)20-17(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3
InChIKeyLVFUJBNKVVMXQX-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.99
Rot. Bonds2

About (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone

(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone (PubChem CID 4961650) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone
PubChem CID4961650
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1
InChIInChI=1S/C17H19NOS/c1-10-4-3-5-12(8-10)16(19)15-13-7-6-11(2)9-14(13)20-17(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3
InChIKeyLVFUJBNKVVMXQX-UHFFFAOYSA-N
XLogP3.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone?
The IUPAC name of (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone (CID 4961650) is (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1.
What is the InChIKey of (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone?
The InChIKey is LVFUJBNKVVMXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-10-4-3-5-12(8-10)16(19)15-13-7-6-11(2)9-14(13)20-17(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3.
What are the key properties of (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone?
(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone has a molecular weight of 285.41 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone is sourced from PubChem (CID 4961650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).