2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide

C21H15N3O4S — CID 135723695

IUPAC2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide
SMILESO=C(/N=N/C(=O)c1cccs1)c1ccc2c(O)n(Cc3ccccc3)c(O)c2c1
InChIInChI=1S/C21H15N3O4S/c25-18(22-23-19(26)17-7-4-10-29-17)14-8-9-15-16(11-14)21(28)24(20(15)27)12-13-5-2-1-3-6-13/h1-11,27-28H,12H2/b23-22+
InChIKeyLAUZPDSIWXZCBF-GHVJWSGMSA-N
MW405.44 g/mol
LogP4.60
Rot. Bonds4

About 2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide

2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide (PubChem CID 135723695) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide
PubChem CID135723695
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide
SMILESO=C(/N=N/C(=O)c1cccs1)c1ccc2c(O)n(Cc3ccccc3)c(O)c2c1
InChIInChI=1S/C21H15N3O4S/c25-18(22-23-19(26)17-7-4-10-29-17)14-8-9-15-16(11-14)21(28)24(20(15)27)12-13-5-2-1-3-6-13/h1-11,27-28H,12H2/b23-22+
InChIKeyLAUZPDSIWXZCBF-GHVJWSGMSA-N
XLogP4.60
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide
CID 135585169
N-(2-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135574222
N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135749960
N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide
CID 4640009
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide
CID 135609338
N-[4-[(3-benzyl-1,3-thiazol-2-ylidene)carbamoyl]phenyl]thiophene-2-carboxamide
CID 18292171
2-phenylethylbenzene;thiophene-2-carboxylic acid
CID 175841387
N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide
CID 2592780
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-iodobenzamide
CID 4264049
4-amino-N-(1-benzyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642096
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
CID 3702673
N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135840326

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide?
The IUPAC name of 2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide (CID 135723695) is 2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide is O=C(/N=N/C(=O)c1cccs1)c1ccc2c(O)n(Cc3ccccc3)c(O)c2c1.
What is the InChIKey of 2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide?
The InChIKey is LAUZPDSIWXZCBF-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H15N3O4S/c25-18(22-23-19(26)17-7-4-10-29-17)14-8-9-15-16(11-14)21(28)24(20(15)27)12-13-5-2-1-3-6-13/h1-11,27-28H,12H2/b23-22+.
What are the key properties of 2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide?
2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide has a molecular weight of 405.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide is sourced from PubChem (CID 135723695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).