3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane

C16H18BrN3S2 — CID 145202228

IUPAC3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane
SMILESCC.Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCNC2
InChIInChI=1S/C14H12BrN3S2.C2H6/c15-7-1-2-10-9(5-7)18-14(20-10)12-8-3-4-17-6-11(8)19-13(12)16;1-2/h1-2,5,17H,3-4,6,16H2;1-2H3
InChIKeyYAKZSUHWUIRXGP-UHFFFAOYSA-N
MW396.38 g/mol
LogP5.04
Rot. Bonds1

About 3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane

3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane (PubChem CID 145202228) has the molecular formula C16H18BrN3S2 and a molecular weight of 396.38 g/mol. Its IUPAC name is 3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane.

Molecular Properties

Compound Name3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane
PubChem CID145202228
Molecular FormulaC16H18BrN3S2
Molecular Weight396.38 g/mol
Exact Mass395.01
IUPAC Name3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane
SMILESCC.Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCNC2
InChIInChI=1S/C14H12BrN3S2.C2H6/c15-7-1-2-10-9(5-7)18-14(20-10)12-8-3-4-17-6-11(8)19-13(12)16;1-2/h1-2,5,17H,3-4,6,16H2;1-2H3
InChIKeyYAKZSUHWUIRXGP-UHFFFAOYSA-N
XLogP5.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane?
The IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane (CID 145202228) is 3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane.
What is the SMILES notation for 3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane?
The canonical SMILES for 3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane is CC.Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCNC2.
What is the InChIKey of 3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane?
The InChIKey is YAKZSUHWUIRXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S2.C2H6/c15-7-1-2-10-9(5-7)18-14(20-10)12-8-3-4-17-6-11(8)19-13(12)16;1-2/h1-2,5,17H,3-4,6,16H2;1-2H3.
What are the key properties of 3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane?
3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane has a molecular weight of 396.38 g/mol, XLogP of 5.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine;ethane is sourced from PubChem (CID 145202228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).