N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide

C17H12N2O5S — CID 175652016

IUPACN-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3ccc([N+](=O)[O-])cc3c(=O)o2)c1
InChIInChI=1S/C17H12N2O5S/c1-25-13-4-2-3-11(8-13)18-16(20)15-7-10-5-6-12(19(22)23)9-14(10)17(21)24-15/h2-9H,1H3,(H,18,20)
InChIKeyDUVSBIDPWINXFU-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.68
Rot. Bonds4

About N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide

N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide (PubChem CID 175652016) has the molecular formula C17H12N2O5S and a molecular weight of 356.36 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide
PubChem CID175652016
Molecular FormulaC17H12N2O5S
Molecular Weight356.36 g/mol
Exact Mass356.05
IUPAC NameN-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3ccc([N+](=O)[O-])cc3c(=O)o2)c1
InChIInChI=1S/C17H12N2O5S/c1-25-13-4-2-3-11(8-13)18-16(20)15-7-10-5-6-12(19(22)23)9-14(10)17(21)24-15/h2-9H,1H3,(H,18,20)
InChIKeyDUVSBIDPWINXFU-UHFFFAOYSA-N
XLogP3.68
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.68
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-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide
CID 172904128
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N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
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N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide
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CID 2414610
N-(3-methylsulfanylphenyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 18084983
N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 2093172
N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide
CID 17296716
5-iodo-N-(3-nitrophenyl)furan-2-carboxamide
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4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2684946

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide (CID 175652016) is N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide is CSc1cccc(NC(=O)c2cc3ccc([N+](=O)[O-])cc3c(=O)o2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide?
The InChIKey is DUVSBIDPWINXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5S/c1-25-13-4-2-3-11(8-13)18-16(20)15-7-10-5-6-12(19(22)23)9-14(10)17(21)24-15/h2-9H,1H3,(H,18,20).
What are the key properties of N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide?
N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide has a molecular weight of 356.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 175652016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).