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

C16H19N3O5S2 — CID 167172132

IUPAC6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc2cc(N3CC(=O)NS3(=O)=O)c(O)cc2s1
InChIInChI=1S/C16H19N3O5S2/c1-9(2)3-4-17-16(22)14-6-10-5-11(12(20)7-13(10)25-14)19-8-15(21)18-26(19,23)24/h5-7,9,20H,3-4,8H2,1-2H3,(H,17,22)(H,18,21)
InChIKeyMJCUNVWPXCKVLL-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.56
Rot. Bonds5

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

6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 167172132) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID167172132
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Name6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc2cc(N3CC(=O)NS3(=O)=O)c(O)cc2s1
InChIInChI=1S/C16H19N3O5S2/c1-9(2)3-4-17-16(22)14-6-10-5-11(12(20)7-13(10)25-14)19-8-15(21)18-26(19,23)24/h5-7,9,20H,3-4,8H2,1-2H3,(H,17,22)(H,18,21)
InChIKeyMJCUNVWPXCKVLL-UHFFFAOYSA-N
XLogP1.56
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (CID 167172132) is 6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is CC(C)CCNC(=O)c1cc2cc(N3CC(=O)NS3(=O)=O)c(O)cc2s1.
What is the InChIKey of 6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is MJCUNVWPXCKVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-9(2)3-4-17-16(22)14-6-10-5-11(12(20)7-13(10)25-14)19-8-15(21)18-26(19,23)24/h5-7,9,20H,3-4,8H2,1-2H3,(H,17,22)(H,18,21).
What are the key properties of 6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 167172132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).