1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione

C19H21NO3S2 — CID 46438388

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)N2CCc3sccc3C2)s1
InChIInChI=1S/C19H21NO3S2/c1-13-2-6-18(25-13)16(22)5-3-15(21)4-7-19(23)20-10-8-17-14(12-20)9-11-24-17/h2,6,9,11H,3-5,7-8,10,12H2,1H3
InChIKeySTPVPOVYOUZWEJ-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.02
Rot. Bonds7

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione (PubChem CID 46438388) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
PubChem CID46438388
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)N2CCc3sccc3C2)s1
InChIInChI=1S/C19H21NO3S2/c1-13-2-6-18(25-13)16(22)5-3-15(21)4-7-19(23)20-10-8-17-14(12-20)9-11-24-17/h2,6,9,11H,3-5,7-8,10,12H2,1H3
InChIKeySTPVPOVYOUZWEJ-UHFFFAOYSA-N
XLogP4.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 18140355
1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
CID 43073096
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55631701
1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55601572
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-oxobutanamide
CID 111543350
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione
CID 56533768
N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 55876098
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione
CID 55628948
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 43072294

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione (CID 46438388) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione is Cc1ccc(C(=O)CCC(=O)CCC(=O)N2CCc3sccc3C2)s1.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The InChIKey is STPVPOVYOUZWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-13-2-6-18(25-13)16(22)5-3-15(21)4-7-19(23)20-10-8-17-14(12-20)9-11-24-17/h2,6,9,11H,3-5,7-8,10,12H2,1H3.
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione has a molecular weight of 375.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione is sourced from PubChem (CID 46438388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).