2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C13H12N2O4S — CID 61290360

IUPAC2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCOc1ccccc1SCC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H12N2O4S/c1-19-12-4-2-3-5-13(12)20-8-11(16)10-6-9(7-14-10)15(17)18/h2-7,14H,8H2,1H3
InChIKeyLHCILRZXOYAZAY-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.91
Rot. Bonds6

About 2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 61290360) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID61290360
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCOc1ccccc1SCC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H12N2O4S/c1-19-12-4-2-3-5-13(12)20-8-11(16)10-6-9(7-14-10)15(17)18/h2-7,14H,8H2,1H3
InChIKeyLHCILRZXOYAZAY-UHFFFAOYSA-N
XLogP2.91
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 114000873
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide
CID 114234114
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688
2-(2-methoxyphenyl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 61292075
2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62037696
2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 43801544
2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 102960483
2-(2-methyl-2,3-dihydroindol-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794136
4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile
CID 61290551
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61452096

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 61290360) is 2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone is COc1ccccc1SCC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is LHCILRZXOYAZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-19-12-4-2-3-5-13(12)20-8-11(16)10-6-9(7-14-10)15(17)18/h2-7,14H,8H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 292.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 61290360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).