2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C11H10N2O4S — CID 114000873

IUPAC2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCc1occc1SCC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H10N2O4S/c1-7-11(2-3-17-7)18-6-10(14)9-4-8(5-12-9)13(15)16/h2-5,12H,6H2,1H3
InChIKeyOJNFIAAIDOYWGX-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.80
Rot. Bonds5

About 2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 114000873) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID114000873
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCc1occc1SCC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H10N2O4S/c1-7-11(2-3-17-7)18-6-10(14)9-4-8(5-12-9)13(15)16/h2-5,12H,6H2,1H3
InChIKeyOJNFIAAIDOYWGX-UHFFFAOYSA-N
XLogP2.80
TPSA89.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.80
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-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61290360
2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide
CID 114234114
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
1-(2,4-dichlorophenyl)-2-(2-methylfuran-3-yl)sulfanylethanone
CID 107781186
methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777647
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 113499704
(4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 125475899
2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone
CID 86799287
2-[cyclopropyl(furan-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62031445
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62050506
ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate
CID 137407549

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 114000873) is 2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone is Cc1occc1SCC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is OJNFIAAIDOYWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-7-11(2-3-17-7)18-6-10(14)9-4-8(5-12-9)13(15)16/h2-5,12H,6H2,1H3.
What are the key properties of 2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 266.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 114000873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).