(6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one

C23H27F2N3OS2 — CID 147430958

About (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one

(6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one (PubChem CID 147430958) has the molecular formula C23H27F2N3OS2 and a molecular weight of 463.62 g/mol. Its IUPAC name is (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one.

Molecular Properties

• Compound Name: (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one
• PubChem CID: 147430958
• Molecular Formula: C23H27F2N3OS2
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.16
• IUPAC Name: (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one
• SMILES: CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3c(C(F)F)nccc3s1)CCNC2
• InChI: InChI=1S/C23H27F2N3OS2/c1-3-13(2)5-4-6-14(29)11-17-19(15-7-9-26-12-18(15)30-17)23-28-20-16(31-23)8-10-27-21(20)22(24)25/h8,10,13,22,26H,3-7,9,11-12H2,1-2H3/t13-/m0/s1
• InChIKey: DUIBVSDRMYIIDN-ZDUSSCGKSA-N
• XLogP: 6.33
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?

The IUPAC name of (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one (CID 147430958) is (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one.

What is the SMILES notation for (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?

The canonical SMILES for (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one is CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3c(C(F)F)nccc3s1)CCNC2.

What is the InChIKey of (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?

The InChIKey is DUIBVSDRMYIIDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H27F2N3OS2/c1-3-13(2)5-4-6-14(29)11-17-19(15-7-9-26-12-18(15)30-17)23-28-20-16(31-23)8-10-27-21(20)22(24)25/h8,10,13,22,26H,3-7,9,11-12H2,1-2H3/t13-/m0/s1.

What are the key properties of (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?

(6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one has a molecular weight of 463.62 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-[3-[4-(difluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one is sourced from PubChem (CID 147430958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).