2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C17H17BrClN3OS2 — CID 170644709

IUPAC2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1COCC[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br
InChIInChI=1S/C17H17BrClN3OS2/c18-14-15-17(25-16(14)10-3-4-23-8-11(10)20)12(6-13(19)22-15)21-7-9-2-1-5-24-9/h1-2,5-6,10-11H,3-4,7-8,20H2,(H,21,22)/t10-,11+/m1/s1
InChIKeyABSSFOCQSDEQIC-MNOVXSKESA-N
MW458.83 g/mol
LogP5.22
Rot. Bonds4

About 2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170644709) has the molecular formula C17H17BrClN3OS2 and a molecular weight of 458.83 g/mol. Its IUPAC name is 2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
PubChem CID170644709
Molecular FormulaC17H17BrClN3OS2
Molecular Weight458.83 g/mol
Exact Mass456.97
IUPAC Name2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1COCC[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br
InChIInChI=1S/C17H17BrClN3OS2/c18-14-15-17(25-16(14)10-3-4-23-8-11(10)20)12(6-13(19)22-15)21-7-9-2-1-5-24-9/h1-2,5-6,10-11H,3-4,7-8,20H2,(H,21,22)/t10-,11+/m1/s1
InChIKeyABSSFOCQSDEQIC-MNOVXSKESA-N
XLogP5.22
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644658
2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644087
2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
CID 175971942
2-[(1S,5R,6S)-6-amino-5-methylcyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644833
6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid
CID 175971944
(1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol
CID 170644600
2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644022
2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
CID 175971917
2-[(1R,2R)-2-aminocyclopentyl]-3,5-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644885
2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
CID 175971932
2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
CID 175972057
2-[(1R,2S)-2-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644511

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170644709) is 2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is N[C@H]1COCC[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.
What is the InChIKey of 2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The InChIKey is ABSSFOCQSDEQIC-MNOVXSKESA-N. The full InChI is InChI=1S/C17H17BrClN3OS2/c18-14-15-17(25-16(14)10-3-4-23-8-11(10)20)12(6-13(19)22-15)21-7-9-2-1-5-24-9/h1-2,5-6,10-11H,3-4,7-8,20H2,(H,21,22)/t10-,11+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 458.83 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).