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

C19H17N3O5S2 — CID 167172092

IUPAC6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C1CN(c2cc3cc(C(=O)NCCc4ccccc4)sc3cc2O)S(=O)(=O)N1
InChIInChI=1S/C19H17N3O5S2/c23-15-10-16-13(8-14(15)22-11-18(24)21-29(22,26)27)9-17(28-16)19(25)20-7-6-12-4-2-1-3-5-12/h1-5,8-10,23H,6-7,11H2,(H,20,25)(H,21,24)
InChIKeyWTWJKBISYSOTJC-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.76
Rot. Bonds5

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

6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 167172092) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID167172092
Molecular FormulaC19H17N3O5S2
Molecular Weight431.50 g/mol
Exact Mass431.06
IUPAC Name6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C1CN(c2cc3cc(C(=O)NCCc4ccccc4)sc3cc2O)S(=O)(=O)N1
InChIInChI=1S/C19H17N3O5S2/c23-15-10-16-13(8-14(15)22-11-18(24)21-29(22,26)27)9-17(28-16)19(25)20-7-6-12-4-2-1-3-5-12/h1-5,8-10,23H,6-7,11H2,(H,20,25)(H,21,24)
InChIKeyWTWJKBISYSOTJC-UHFFFAOYSA-N
XLogP1.76
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (CID 167172092) is 6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is O=C1CN(c2cc3cc(C(=O)NCCc4ccccc4)sc3cc2O)S(=O)(=O)N1.
What is the InChIKey of 6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is WTWJKBISYSOTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S2/c23-15-10-16-13(8-14(15)22-11-18(24)21-29(22,26)27)9-17(28-16)19(25)20-7-6-12-4-2-1-3-5-12/h1-5,8-10,23H,6-7,11H2,(H,20,25)(H,21,24).
What are the key properties of 6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 167172092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).