2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C37H42FN5O3S — CID 58043630

About 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58043630) has the molecular formula C37H42FN5O3S and a molecular weight of 655.84 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
• PubChem CID: 58043630
• Molecular Formula: C37H42FN5O3S
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.30
• IUPAC Name: 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
• SMILES: CC(C)N1CCN(c2ccc(Cc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C37H42FN5O3S/c1-23(2)41-12-14-42(15-13-41)28-9-8-27(39-20-28)17-24-16-25(21-40(3)36(24)45)31-18-26(38)19-33(32(31)22-44)43-11-10-30-29-6-4-5-7-34(29)47-35(30)37(43)46/h8-9,16,18-21,23,44H,4-7,10-15,17,22H2,1-3H3
• InChIKey: RMMGSIBVNFMNNA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58043630) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is CC(C)N1CCN(c2ccc(Cc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1.

What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

The InChIKey is RMMGSIBVNFMNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O3S/c1-23(2)41-12-14-42(15-13-41)28-9-8-27(39-20-28)17-24-16-25(21-40(3)36(24)45)31-18-26(38)19-33(32(31)22-44)43-11-10-30-29-6-4-5-7-34(29)47-35(30)37(43)46/h8-9,16,18-21,23,44H,4-7,10-15,17,22H2,1-3H3.

What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 655.84 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58043630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).