(2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone

C18H21NOS — CID 75454465

IUPAC(2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c(N)sc3c2CCC(C)(C)C3)cc1
InChIInChI=1S/C18H21NOS/c1-11-4-6-12(7-5-11)16(20)15-13-8-9-18(2,3)10-14(13)21-17(15)19/h4-7H,8-10,19H2,1-3H3
InChIKeyYLLLRGILMRXIMY-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.38
Rot. Bonds2

About (2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone

(2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone (PubChem CID 75454465) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is (2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone
PubChem CID75454465
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name(2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c(N)sc3c2CCC(C)(C)C3)cc1
InChIInChI=1S/C18H21NOS/c1-11-4-6-12(7-5-11)16(20)15-13-8-9-18(2,3)10-14(13)21-17(15)19/h4-7H,8-10,19H2,1-3H3
InChIKeyYLLLRGILMRXIMY-UHFFFAOYSA-N
XLogP4.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.38
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-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone?
The IUPAC name of (2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone (CID 75454465) is (2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2c(N)sc3c2CCC(C)(C)C3)cc1.
What is the InChIKey of (2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone?
The InChIKey is YLLLRGILMRXIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-11-4-6-12(7-5-11)16(20)15-13-8-9-18(2,3)10-14(13)21-17(15)19/h4-7H,8-10,19H2,1-3H3.
What are the key properties of (2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone?
(2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone has a molecular weight of 299.44 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 75454465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).