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

C16H19N3O4S2 — CID 165122497

IUPAC5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc2cc(N3CC(=O)NS3=O)c(O)cc2s1
InChIInChI=1S/C16H19N3O4S2/c1-9(2)3-4-17-16(22)14-6-10-5-11(12(20)7-13(10)24-14)19-8-15(21)18-25(19)23/h5-7,9,20H,3-4,8H2,1-2H3,(H,17,22)(H,18,21)
InChIKeyGWJMMCXDIDAGHJ-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.90
Rot. Bonds5

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

5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 165122497) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID165122497
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc2cc(N3CC(=O)NS3=O)c(O)cc2s1
InChIInChI=1S/C16H19N3O4S2/c1-9(2)3-4-17-16(22)14-6-10-5-11(12(20)7-13(10)24-14)19-8-15(21)18-25(19)23/h5-7,9,20H,3-4,8H2,1-2H3,(H,17,22)(H,18,21)
InChIKeyGWJMMCXDIDAGHJ-UHFFFAOYSA-N
XLogP1.90
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide (CID 165122497) is 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-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)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide is CC(C)CCNC(=O)c1cc2cc(N3CC(=O)NS3=O)c(O)cc2s1.
What is the InChIKey of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is GWJMMCXDIDAGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-9(2)3-4-17-16(22)14-6-10-5-11(12(20)7-13(10)24-14)19-8-15(21)18-25(19)23/h5-7,9,20H,3-4,8H2,1-2H3,(H,17,22)(H,18,21).
What are the key properties of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 1.90, 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)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 165122497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).