1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

C13H13ClN2OS — CID 162159647

IUPAC1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2=C(C1)C(c1ccc(Cl)s1)=NC2
InChIInChI=1S/C13H13ClN2OS/c1-8(17)16-5-4-9-6-15-13(10(9)7-16)11-2-3-12(14)18-11/h2-3H,4-7H2,1H3
InChIKeyZMHNSRKIARBRCP-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.75
Rot. Bonds1

About 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 162159647) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
PubChem CID162159647
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2=C(C1)C(c1ccc(Cl)s1)=NC2
InChIInChI=1S/C13H13ClN2OS/c1-8(17)16-5-4-9-6-15-13(10(9)7-16)11-2-3-12(14)18-11/h2-3H,4-7H2,1H3
InChIKeyZMHNSRKIARBRCP-UHFFFAOYSA-N
XLogP2.75
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 160654560
1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10265757
1-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 110696424
1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121184138
2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
CID 159669833
[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 75403236
6-acetyl-2-[(5-chlorothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4119778
1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 167590741
CID 59369476
CID 59369476
3-(5-chlorothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 82293487
1-[2-amino-3-(4-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 178016521
methyl 6-acetyl-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41340539

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 162159647) is 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is CC(=O)N1CCC2=C(C1)C(c1ccc(Cl)s1)=NC2.
What is the InChIKey of 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The InChIKey is ZMHNSRKIARBRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-8(17)16-5-4-9-6-15-13(10(9)7-16)11-2-3-12(14)18-11/h2-3H,4-7H2,1H3.
What are the key properties of 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 280.78 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 162159647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).