2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide

C17H15N3O3S — CID 178179092

IUPAC2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide
SMILESNC(=O)c1c(N)sc2c1CCC1(CC(=NO)c3ccccc31)C2=O
InChIInChI=1S/C17H15N3O3S/c18-15(22)12-9-5-6-17(14(21)13(9)24-16(12)19)7-11(20-23)8-3-1-2-4-10(8)17/h1-4,23H,5-7,19H2,(H2,18,22)
InChIKeyOGODPMCKCUICGW-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.08
Rot. Bonds1

About 2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide

2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide (PubChem CID 178179092) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide.

Molecular Properties

Compound Name2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide
PubChem CID178179092
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide
SMILESNC(=O)c1c(N)sc2c1CCC1(CC(=NO)c3ccccc31)C2=O
InChIInChI=1S/C17H15N3O3S/c18-15(22)12-9-5-6-17(14(21)13(9)24-16(12)19)7-11(20-23)8-3-1-2-4-10(8)17/h1-4,23H,5-7,19H2,(H2,18,22)
InChIKeyOGODPMCKCUICGW-UHFFFAOYSA-N
XLogP2.08
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide?
The IUPAC name of 2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide (CID 178179092) is 2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide.
What is the SMILES notation for 2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide?
The canonical SMILES for 2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide is NC(=O)c1c(N)sc2c1CCC1(CC(=NO)c3ccccc31)C2=O.
What is the InChIKey of 2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide?
The InChIKey is OGODPMCKCUICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c18-15(22)12-9-5-6-17(14(21)13(9)24-16(12)19)7-11(20-23)8-3-1-2-4-10(8)17/h1-4,23H,5-7,19H2,(H2,18,22).
What are the key properties of 2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide?
2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 2.08, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-3-hydroxyimino-7'-oxospiro[2H-indene-1,6'-4,5-dihydro-1-benzothiophene]-3'-carboxamide is sourced from PubChem (CID 178179092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).