6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one

C28H31N3OS2 — CID 158112021

IUPAC6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
SMILESCCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)CCNC2
InChIInChI=1S/C28H31N3OS2/c1-3-18(2)6-4-8-21(32)15-25-27(22-11-13-30-17-26(22)33-25)28-31-23-14-19(9-10-24(23)34-28)20-7-5-12-29-16-20/h5,7,9-10,12,14,16,18,30H,3-4,6,8,11,13,15,17H2,1-2H3
InChIKeyLLFLQAOHCKEEGW-UHFFFAOYSA-N
MW489.71 g/mol
LogP7.06
Rot. Bonds9

About 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one

6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one (PubChem CID 158112021) has the molecular formula C28H31N3OS2 and a molecular weight of 489.71 g/mol. Its IUPAC name is 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one.

Molecular Properties

Compound Name6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
PubChem CID158112021
Molecular FormulaC28H31N3OS2
Molecular Weight489.71 g/mol
Exact Mass489.19
IUPAC Name6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
SMILESCCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)CCNC2
InChIInChI=1S/C28H31N3OS2/c1-3-18(2)6-4-8-21(32)15-25-27(22-11-13-30-17-26(22)33-25)28-31-23-14-19(9-10-24(23)34-28)20-7-5-12-29-16-20/h5,7,9-10,12,14,16,18,30H,3-4,6,8,11,13,15,17H2,1-2H3
InChIKeyLLFLQAOHCKEEGW-UHFFFAOYSA-N
XLogP7.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
The IUPAC name of 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one (CID 158112021) is 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one.
What is the SMILES notation for 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
The canonical SMILES for 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one is CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)CCNC2.
What is the InChIKey of 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
The InChIKey is LLFLQAOHCKEEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS2/c1-3-18(2)6-4-8-21(32)15-25-27(22-11-13-30-17-26(22)33-25)28-31-23-14-19(9-10-24(23)34-28)20-7-5-12-29-16-20/h5,7,9-10,12,14,16,18,30H,3-4,6,8,11,13,15,17H2,1-2H3.
What are the key properties of 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one has a molecular weight of 489.71 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one is sourced from PubChem (CID 158112021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).