2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C21H28N2OS — CID 71738783

IUPAC2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)c1
InChIInChI=1S/C21H28N2OS/c1-4-15(2)13-22-14-20(24)23-10-8-19-18(9-11-25-19)21(23)17-7-5-6-16(3)12-17/h5-7,9,11-12,15,21-22H,4,8,10,13-14H2,1-3H3
InChIKeyWELBRTWQUYGMIQ-UHFFFAOYSA-N
MW356.54 g/mol
LogP4.17
Rot. Bonds6

About 2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 71738783) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID71738783
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)c1
InChIInChI=1S/C21H28N2OS/c1-4-15(2)13-22-14-20(24)23-10-8-19-18(9-11-25-19)21(23)17-7-5-6-16(3)12-17/h5-7,9,11-12,15,21-22H,4,8,10,13-14H2,1-3H3
InChIKeyWELBRTWQUYGMIQ-UHFFFAOYSA-N
XLogP4.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 71738783) is 2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)c1.
What is the InChIKey of 2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is WELBRTWQUYGMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-4-15(2)13-22-14-20(24)23-10-8-19-18(9-11-25-19)21(23)17-7-5-6-16(3)12-17/h5-7,9,11-12,15,21-22H,4,8,10,13-14H2,1-3H3.
What are the key properties of 2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 356.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71738783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).