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

C15H17BrN4O3S — CID 69008921

IUPAC(3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid
SMILESCN(c1ncc(C(N)=O)c2sc(Br)cc12)[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C15H17BrN4O3S/c1-19(8-3-2-4-20(7-8)15(22)23)14-9-5-11(16)24-12(9)10(6-18-14)13(17)21/h5-6,8H,2-4,7H2,1H3,(H2,17,21)(H,22,23)/t8-/m0/s1
InChIKeyDDBCTBFDRCBFPI-QMMMGPOBSA-N
MW413.30 g/mol
LogP2.74
Rot. Bonds3

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

(3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid (PubChem CID 69008921) has the molecular formula C15H17BrN4O3S and a molecular weight of 413.30 g/mol. Its IUPAC name is (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid
PubChem CID69008921
Molecular FormulaC15H17BrN4O3S
Molecular Weight413.30 g/mol
Exact Mass412.02
IUPAC Name(3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid
SMILESCN(c1ncc(C(N)=O)c2sc(Br)cc12)[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C15H17BrN4O3S/c1-19(8-3-2-4-20(7-8)15(22)23)14-9-5-11(16)24-12(9)10(6-18-14)13(17)21/h5-6,8H,2-4,7H2,1H3,(H2,17,21)(H,22,23)/t8-/m0/s1
InChIKeyDDBCTBFDRCBFPI-QMMMGPOBSA-N
XLogP2.74
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 52.74
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-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid (CID 69008921) is (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid is CN(c1ncc(C(N)=O)c2sc(Br)cc12)[C@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid?
The InChIKey is DDBCTBFDRCBFPI-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H17BrN4O3S/c1-19(8-3-2-4-20(7-8)15(22)23)14-9-5-11(16)24-12(9)10(6-18-14)13(17)21/h5-6,8H,2-4,7H2,1H3,(H2,17,21)(H,22,23)/t8-/m0/s1.
What are the key properties of (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid?
(3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid has a molecular weight of 413.30 g/mol, XLogP of 2.74, 3 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-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69008921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).