3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

C18H18N2O4S2 — CID 18832199

IUPAC3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C18H18N2O4S2/c1-11-15-14(3-2-8-18(15)25-9-10-26-18)24-16(11)17(21)19-12-4-6-13(7-5-12)20(22)23/h4-7H,2-3,8-10H2,1H3,(H,19,21)
InChIKeyJJPGXUVIAVULGT-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.72
Rot. Bonds3

About 3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832199) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

Compound Name3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
PubChem CID18832199
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C18H18N2O4S2/c1-11-15-14(3-2-8-18(15)25-9-10-26-18)24-16(11)17(21)19-12-4-6-13(7-5-12)20(22)23/h4-7H,2-3,8-10H2,1H3,(H,19,21)
InChIKeyJJPGXUVIAVULGT-UHFFFAOYSA-N
XLogP4.72
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832178
3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832108
N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832131
3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832196
N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide
CID 18832218
3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832161
dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate
CID 18832272
N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832150
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159153
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159129
(4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158994

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The IUPAC name of 3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832199) is 3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.
What is the SMILES notation for 3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The canonical SMILES for 3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is Cc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2c1C1(CCC2)SCCS1.
What is the InChIKey of 3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The InChIKey is JJPGXUVIAVULGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-11-15-14(3-2-8-18(15)25-9-10-26-18)24-16(11)17(21)19-12-4-6-13(7-5-12)20(22)23/h4-7H,2-3,8-10H2,1H3,(H,19,21).
What are the key properties of 3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).