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

C14H13BrN4O2S — CID 68500853

IUPAC(3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid
SMILESN#Cc1cnc(N[C@H]2CCCN(C(=O)O)C2)c2cc(Br)sc12
InChIInChI=1S/C14H13BrN4O2S/c15-11-4-10-12(22-11)8(5-16)6-17-13(10)18-9-2-1-3-19(7-9)14(20)21/h4,6,9H,1-3,7H2,(H,17,18)(H,20,21)/t9-/m0/s1
InChIKeyZPACDFZGJCTRLC-VIFPVBQESA-N
MW381.26 g/mol
LogP3.48
Rot. Bonds2

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

(3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid (PubChem CID 68500853) has the molecular formula C14H13BrN4O2S and a molecular weight of 381.26 g/mol. Its IUPAC name is (3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid
PubChem CID68500853
Molecular FormulaC14H13BrN4O2S
Molecular Weight381.26 g/mol
Exact Mass379.99
IUPAC Name(3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid
SMILESN#Cc1cnc(N[C@H]2CCCN(C(=O)O)C2)c2cc(Br)sc12
InChIInChI=1S/C14H13BrN4O2S/c15-11-4-10-12(22-11)8(5-16)6-17-13(10)18-9-2-1-3-19(7-9)14(20)21/h4,6,9H,1-3,7H2,(H,17,18)(H,20,21)/t9-/m0/s1
InChIKeyZPACDFZGJCTRLC-VIFPVBQESA-N
XLogP3.48
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.48
H-Bond Donors ≤ 52
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)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid (CID 68500853) is (3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid is N#Cc1cnc(N[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)amino]piperidine-1-carboxylic acid?
The InChIKey is ZPACDFZGJCTRLC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13BrN4O2S/c15-11-4-10-12(22-11)8(5-16)6-17-13(10)18-9-2-1-3-19(7-9)14(20)21/h4,6,9H,1-3,7H2,(H,17,18)(H,20,21)/t9-/m0/s1.
What are the key properties of (3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
(3S)-3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid has a molecular weight of 381.26 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 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)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68500853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).