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

C18H20BrClN4S2 — CID 170644087

IUPAC2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@@H]1CCNCC[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br
InChIInChI=1S/C18H20BrClN4S2/c19-15-16-18(26-17(15)11-3-5-22-6-4-12(11)21)13(8-14(20)24-16)23-9-10-2-1-7-25-10/h1-2,7-8,11-12,22H,3-6,9,21H2,(H,23,24)/t11-,12-/m1/s1
InChIKeyILIQTRUPGGNRHS-VXGBXAGGSA-N
MW471.88 g/mol
LogP5.18
Rot. Bonds4

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

2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170644087) has the molecular formula C18H20BrClN4S2 and a molecular weight of 471.88 g/mol. Its IUPAC name is 2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
PubChem CID170644087
Molecular FormulaC18H20BrClN4S2
Molecular Weight471.88 g/mol
Exact Mass470.00
IUPAC Name2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@@H]1CCNCC[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br
InChIInChI=1S/C18H20BrClN4S2/c19-15-16-18(26-17(15)11-3-5-22-6-4-12(11)21)13(8-14(20)24-16)23-9-10-2-1-7-25-10/h1-2,7-8,11-12,22H,3-6,9,21H2,(H,23,24)/t11-,12-/m1/s1
InChIKeyILIQTRUPGGNRHS-VXGBXAGGSA-N
XLogP5.18
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.88
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644658
2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644709
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-[(1R,2R)-2-aminocyclopentyl]-3,5-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644885
(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-[(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-[(1R,2R)-2-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643905
2-[(1R,2S)-2-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644511
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
2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643902
2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644789

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170644087) is 2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is N[C@@H]1CCNCC[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.
What is the InChIKey of 2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The InChIKey is ILIQTRUPGGNRHS-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H20BrClN4S2/c19-15-16-18(26-17(15)11-3-5-22-6-4-12(11)21)13(8-14(20)24-16)23-9-10-2-1-7-25-10/h1-2,7-8,11-12,22H,3-6,9,21H2,(H,23,24)/t11-,12-/m1/s1.
What are the key properties of 2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 471.88 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).