5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide

C16H18FN3O4S2 — CID 165122711

About 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide

5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 165122711) has the molecular formula C16H18FN3O4S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 165122711
• Molecular Formula: C16H18FN3O4S2
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.07
• IUPAC Name: 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
• SMILES: CC(C)CCNC(=O)c1cc2c(F)c(N3CC(=O)NS3=O)c(O)cc2s1
• InChI: InChI=1S/C16H18FN3O4S2/c1-8(2)3-4-18-16(23)12-5-9-11(25-12)6-10(21)15(14(9)17)20-7-13(22)19-26(20)24/h5-6,8,21H,3-4,7H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: UYYFCXPPMULNDC-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide (CID 165122711) is 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide is CC(C)CCNC(=O)c1cc2c(F)c(N3CC(=O)NS3=O)c(O)cc2s1.

What is the InChIKey of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?

The InChIKey is UYYFCXPPMULNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S2/c1-8(2)3-4-18-16(23)12-5-9-11(25-12)6-10(21)15(14(9)17)20-7-13(22)19-26(20)24/h5-6,8,21H,3-4,7H2,1-2H3,(H,18,23)(H,19,22).

What are the key properties of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?

5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 165122711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).