6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen

C27H31N5OS2 — CID 157153127

About 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen

6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen (PubChem CID 157153127) has the molecular formula C27H31N5OS2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen
• PubChem CID: 157153127
• Molecular Formula: C27H31N5OS2
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.20
• IUPAC Name: 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen
• SMILES: CC(CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)CCNC2)c1nc2ccccc2[nH]1.[H][H].[H][H]
• InChI: InChI=1S/C27H27N5OS2.2H2/c1-16(26-30-19-7-2-3-8-20(19)31-26)5-4-6-17(33)13-23-25(18-9-11-29-15-24(18)34-23)27-32-21-14-28-12-10-22(21)35-27;;/h2-3,7-8,10,12,14,16,29H,4-6,9,11,13,15H2,1H3,(H,30,31);2*1H
• InChIKey: ALMJMKYCYPOBFX-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen?

The IUPAC name of 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen (CID 157153127) is 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen.

What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen?

The canonical SMILES for 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen is CC(CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)CCNC2)c1nc2ccccc2[nH]1.[H][H].[H][H].

What is the InChIKey of 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen?

The InChIKey is ALMJMKYCYPOBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS2.2H2/c1-16(26-30-19-7-2-3-8-20(19)31-26)5-4-6-17(33)13-23-25(18-9-11-29-15-24(18)34-23)27-32-21-14-28-12-10-22(21)35-27;;/h2-3,7-8,10,12,14,16,29H,4-6,9,11,13,15H2,1H3,(H,30,31);2*1H.

What are the key properties of 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen?

6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen has a molecular weight of 505.71 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1H-benzimidazol-2-yl)-1-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;molecular hydrogen is sourced from PubChem (CID 157153127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).