5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide

C24H25F2N3O6S3 — CID 44608156

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide (PubChem CID 44608156) has the molecular formula C24H25F2N3O6S3 and a molecular weight of 585.68 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide
• PubChem CID: 44608156
• Molecular Formula: C24H25F2N3O6S3
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.09
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)N4CCS(=O)(=O)CC4)cc3)s2)c(F)c1
• InChI: InChI=1S/C24H25F2N3O6S3/c1-24(2,31)14-11-18(25)21(19(26)12-14)20-13-17(22(27)30)23(36-20)28-15-3-5-16(6-4-15)38(34,35)29-7-9-37(32,33)10-8-29/h3-6,11-13,28,31H,7-10H2,1-2H3,(H2,27,30)
• InChIKey: LGTDLINBSJDQOU-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 146.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide (CID 44608156) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)N4CCS(=O)(=O)CC4)cc3)s2)c(F)c1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide?

The InChIKey is LGTDLINBSJDQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O6S3/c1-24(2,31)14-11-18(25)21(19(26)12-14)20-13-17(22(27)30)23(36-20)28-15-3-5-16(6-4-15)38(34,35)29-7-9-37(32,33)10-8-29/h3-6,11-13,28,31H,7-10H2,1-2H3,(H2,27,30).

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide is sourced from PubChem (CID 44608156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).