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

C16H19N3OS — CID 82752576

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]pyridin-2-yl)methanone
SMILESNc1c(C(=O)N2CCC3CCCCC32)sc2cnccc12
InChIInChI=1S/C16H19N3OS/c17-14-11-5-7-18-9-13(11)21-15(14)16(20)19-8-6-10-3-1-2-4-12(10)19/h5,7,9-10,12H,1-4,6,8,17H2
InChIKeyCWOYONXVWAQUHZ-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-c]pyridin-2-yl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]pyridin-2-yl)methanone (PubChem CID 82752576) 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-c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]pyridin-2-yl)methanone
PubChem CID82752576
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-c]pyridin-2-yl)methanone
SMILESNc1c(C(=O)N2CCC3CCCCC32)sc2cnccc12
InChIInChI=1S/C16H19N3OS/c17-14-11-5-7-18-9-13(11)21-15(14)16(20)19-8-6-10-3-1-2-4-12(10)19/h5,7,9-10,12H,1-4,6,8,17H2
InChIKeyCWOYONXVWAQUHZ-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-b]pyridin-2-yl)methanone
CID 82752577
(3-aminothieno[2,3-c]pyridin-2-yl)-(2-ethylazepan-1-yl)methanone
CID 104692785
(3-aminothieno[2,3-c]pyridin-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 114289208
(3-aminopyrrolidin-1-yl)-(3-aminothieno[2,3-c]pyridin-2-yl)methanone
CID 113269844
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-chloro-3-pyridinyl)methanone
CID 82747550
(4-amino-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 81242396
(3-aminothieno[2,3-c]pyridin-2-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 114289114
(3-aminothieno[2,3-c]pyridin-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 114289131
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-pyridinyl)methanone
CID 81245899
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone
CID 82753353
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone
CID 82747718
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone
CID 82750781

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]pyridin-2-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]pyridin-2-yl)methanone (CID 82752576) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]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-c]pyridin-2-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]pyridin-2-yl)methanone is Nc1c(C(=O)N2CCC3CCCCC32)sc2cnccc12.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]pyridin-2-yl)methanone?
The InChIKey is CWOYONXVWAQUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-14-11-5-7-18-9-13(11)21-15(14)16(20)19-8-6-10-3-1-2-4-12(10)19/h5,7,9-10,12H,1-4,6,8,17H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]pyridin-2-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-c]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-c]pyridin-2-yl)methanone is sourced from PubChem (CID 82752576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).