(3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid

C14H12BrN3O3S — CID 69008924

IUPAC(3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid
SMILESN#Cc1cnc(O[C@H]2CCCN(C(=O)O)C2)c2cc(Br)sc12
InChIInChI=1S/C14H12BrN3O3S/c15-11-4-10-12(22-11)8(5-16)6-17-13(10)21-9-2-1-3-18(7-9)14(19)20/h4,6,9H,1-3,7H2,(H,19,20)/t9-/m0/s1
InChIKeyRJSGMKUUIXDGIL-VIFPVBQESA-N
MW382.24 g/mol
LogP3.45
Rot. Bonds2

About (3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid

(3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid (PubChem CID 69008924) has the molecular formula C14H12BrN3O3S and a molecular weight of 382.24 g/mol. Its IUPAC name is (3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid
PubChem CID69008924
Molecular FormulaC14H12BrN3O3S
Molecular Weight382.24 g/mol
Exact Mass380.98
IUPAC Name(3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid
SMILESN#Cc1cnc(O[C@H]2CCCN(C(=O)O)C2)c2cc(Br)sc12
InChIInChI=1S/C14H12BrN3O3S/c15-11-4-10-12(22-11)8(5-16)6-17-13(10)21-9-2-1-3-18(7-9)14(19)20/h4,6,9H,1-3,7H2,(H,19,20)/t9-/m0/s1
InChIKeyRJSGMKUUIXDGIL-VIFPVBQESA-N
XLogP3.45
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid (CID 69008924) is (3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid is N#Cc1cnc(O[C@H]2CCCN(C(=O)O)C2)c2cc(Br)sc12.
What is the InChIKey of (3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid?
The InChIKey is RJSGMKUUIXDGIL-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12BrN3O3S/c15-11-4-10-12(22-11)8(5-16)6-17-13(10)21-9-2-1-3-18(7-9)14(19)20/h4,6,9H,1-3,7H2,(H,19,20)/t9-/m0/s1.
What are the key properties of (3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid?
(3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid has a molecular weight of 382.24 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 69008924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).