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

C15H22N2OS — CID 79840390

IUPAC(2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone
SMILESCC1(C)CCCc2sc(N)c(C(=O)N3CCCC3)c21
InChIInChI=1S/C15H22N2OS/c1-15(2)7-5-6-10-12(15)11(13(16)19-10)14(18)17-8-3-4-9-17/h3-9,16H2,1-2H3
InChIKeyGAFBCMHSTOOLHD-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.18
Rot. Bonds1

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

(2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone (PubChem CID 79840390) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone
PubChem CID79840390
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone
SMILESCC1(C)CCCc2sc(N)c(C(=O)N3CCCC3)c21
InChIInChI=1S/C15H22N2OS/c1-15(2)7-5-6-10-12(15)11(13(16)19-10)14(18)17-8-3-4-9-17/h3-9,16H2,1-2H3
InChIKeyGAFBCMHSTOOLHD-UHFFFAOYSA-N
XLogP3.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.18
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-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone (CID 79840390) is (2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone is CC1(C)CCCc2sc(N)c(C(=O)N3CCCC3)c21.
What is the InChIKey of (2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is GAFBCMHSTOOLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-15(2)7-5-6-10-12(15)11(13(16)19-10)14(18)17-8-3-4-9-17/h3-9,16H2,1-2H3.
What are the key properties of (2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone?
(2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 278.42 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 79840390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).