2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine

C19H19BrClN3S — CID 170644439

IUPAC2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine
SMILESN[C@@H]1CCC[C@H]1c1sc2c(NCc3ccccc3)cc(Cl)nc2c1Br
InChIInChI=1S/C19H19BrClN3S/c20-16-17-19(25-18(16)12-7-4-8-13(12)22)14(9-15(21)24-17)23-10-11-5-2-1-3-6-11/h1-3,5-6,9,12-13H,4,7-8,10,22H2,(H,23,24)/t12-,13-/m1/s1
InChIKeyBOSGBGOWTARHNM-CHWSQXEVSA-N
MW436.81 g/mol
LogP5.92
Rot. Bonds4

About 2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine

2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine (PubChem CID 170644439) has the molecular formula C19H19BrClN3S and a molecular weight of 436.81 g/mol. Its IUPAC name is 2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine
PubChem CID170644439
Molecular FormulaC19H19BrClN3S
Molecular Weight436.81 g/mol
Exact Mass435.02
IUPAC Name2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine
SMILESN[C@@H]1CCC[C@H]1c1sc2c(NCc3ccccc3)cc(Cl)nc2c1Br
InChIInChI=1S/C19H19BrClN3S/c20-16-17-19(25-18(16)12-7-4-8-13(12)22)14(9-15(21)24-17)23-10-11-5-2-1-3-6-11/h1-3,5-6,9,12-13H,4,7-8,10,22H2,(H,23,24)/t12-,13-/m1/s1
InChIKeyBOSGBGOWTARHNM-CHWSQXEVSA-N
XLogP5.92
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.81
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine (CID 170644439) is 2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine is N[C@@H]1CCC[C@H]1c1sc2c(NCc3ccccc3)cc(Cl)nc2c1Br.
What is the InChIKey of 2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine?
The InChIKey is BOSGBGOWTARHNM-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H19BrClN3S/c20-16-17-19(25-18(16)12-7-4-8-13(12)22)14(9-15(21)24-17)23-10-11-5-2-1-3-6-11/h1-3,5-6,9,12-13H,4,7-8,10,22H2,(H,23,24)/t12-,13-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine?
2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine has a molecular weight of 436.81 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).