2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone

C16H19N3OS — CID 82752577

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone
SMILESNc1c(C(=O)N2CCC3CCCCC32)sc2ncccc12
InChIInChI=1S/C16H19N3OS/c17-13-11-5-3-8-18-15(11)21-14(13)16(20)19-9-7-10-4-1-2-6-12(10)19/h3,5,8,10,12H,1-2,4,6-7,9,17H2
InChIKeyKLWBBXIWCDIYTJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.28
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone (PubChem CID 82752577) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone
PubChem CID82752577
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone
SMILESNc1c(C(=O)N2CCC3CCCCC32)sc2ncccc12
InChIInChI=1S/C16H19N3OS/c17-13-11-5-3-8-18-15(11)21-14(13)16(20)19-9-7-10-4-1-2-6-12(10)19/h3,5,8,10,12H,1-2,4,6-7,9,17H2
InChIKeyKLWBBXIWCDIYTJ-UHFFFAOYSA-N
XLogP3.28
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]pyridin-2-yl)methanone
CID 82752576
(3-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 104742142
(3-aminothieno[2,3-b]pyridin-2-yl)-(3-anilinopiperidin-1-yl)methanone
CID 155953760
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone
CID 78958423
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone
CID 82747718
3-amino-N-piperidin-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 83025024
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 94637457
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone
CID 82750781
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-chloro-3-pyridinyl)methanone
CID 82747550
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane
CID 171522220
[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone
CID 95315636

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone (CID 82752577) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone is Nc1c(C(=O)N2CCC3CCCCC32)sc2ncccc12.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone?
The InChIKey is KLWBBXIWCDIYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-13-11-5-3-8-18-15(11)21-14(13)16(20)19-9-7-10-4-1-2-6-12(10)19/h3,5,8,10,12H,1-2,4,6-7,9,17H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone has a molecular weight of 301.41 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone is sourced from PubChem (CID 82752577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).