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

C16H27N3OS — CID 81496619

IUPAC2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCC(C)C(N)CCN(C)CC(=O)N1CCc2sccc2C1
InChIInChI=1S/C16H27N3OS/c1-12(2)14(17)4-7-18(3)11-16(20)19-8-5-15-13(10-19)6-9-21-15/h6,9,12,14H,4-5,7-8,10-11,17H2,1-3H3
InChIKeyPTXHGJIAEBWLEM-UHFFFAOYSA-N
MW309.48 g/mol
LogP1.94
Rot. Bonds6

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

2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 81496619) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID81496619
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCC(C)C(N)CCN(C)CC(=O)N1CCc2sccc2C1
InChIInChI=1S/C16H27N3OS/c1-12(2)14(17)4-7-18(3)11-16(20)19-8-5-15-13(10-19)6-9-21-15/h6,9,12,14H,4-5,7-8,10-11,17H2,1-3H3
InChIKeyPTXHGJIAEBWLEM-UHFFFAOYSA-N
XLogP1.94
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone with MolForge

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Related Compounds

2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-methylamino]acetic acid;hydrochloride
CID 56813164
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethanone
CID 62015561
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[3-hydroxypropyl(propan-2-yl)amino]ethanone
CID 62020846
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone
CID 62016465
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 38216091
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 55503655
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-3-phenylpentan-1-one
CID 146123854
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-hydroxyethyl(propyl)amino]ethanone
CID 60774931
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-methylbutanoate
CID 43473111
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone
CID 102636643

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 81496619) is 2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is CC(C)C(N)CCN(C)CC(=O)N1CCc2sccc2C1.
What is the InChIKey of 2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is PTXHGJIAEBWLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-12(2)14(17)4-7-18(3)11-16(20)19-8-5-15-13(10-19)6-9-21-15/h6,9,12,14H,4-5,7-8,10-11,17H2,1-3H3.
What are the key properties of 2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 309.48 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-methylpentyl)-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 81496619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).