[6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate

C17H11NO7S — CID 2328124

IUPAC[6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate
SMILESCc1cc(OC(=O)c2ccco2)c(Sc2ccccc2[N+](=O)[O-])c(=O)o1
InChIInChI=1S/C17H11NO7S/c1-10-9-13(25-16(19)12-6-4-8-23-12)15(17(20)24-10)26-14-7-3-2-5-11(14)18(21)22/h2-9H,1H3
InChIKeyJZZOZDSYDXLBSN-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.82
Rot. Bonds5

About [6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate

[6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate (PubChem CID 2328124) has the molecular formula C17H11NO7S and a molecular weight of 373.34 g/mol. Its IUPAC name is [6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate
PubChem CID2328124
Molecular FormulaC17H11NO7S
Molecular Weight373.34 g/mol
Exact Mass373.03
IUPAC Name[6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate
SMILESCc1cc(OC(=O)c2ccco2)c(Sc2ccccc2[N+](=O)[O-])c(=O)o1
InChIInChI=1S/C17H11NO7S/c1-10-9-13(25-16(19)12-6-4-8-23-12)15(17(20)24-10)26-14-7-3-2-5-11(14)18(21)22/h2-9H,1H3
InChIKeyJZZOZDSYDXLBSN-UHFFFAOYSA-N
XLogP3.82
TPSA112.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-(2-Amino-phenylsulfanylmethyl)-furan-2-carboxylic acid methyl ester
CID 2796361
4-[(4-Nitrophenyl)sulfanyl]buta-2,3-dien-1-yl furan-2-carboxylate
CID 1619349
2-Methyl-3-(4-nitrophenyl)sulfanylfuran
CID 135042679
Methyl 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43304031
2-[(3-Fluoro-2-nitrophenyl)sulfanylmethyl]furan
CID 55100847
5-(5-Fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63941818
5-(4-Fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63941820
5-(4-Fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63941823
5-(2,3-Difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63942011
5-(2-Fluoro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63944164
5-(3-Fluoro-5-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63944169
5-(3-Fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63946977

Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate?
The IUPAC name of [6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate (CID 2328124) is [6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate.
What is the SMILES notation for [6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate?
The canonical SMILES for [6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate is Cc1cc(OC(=O)c2ccco2)c(Sc2ccccc2[N+](=O)[O-])c(=O)o1.
What is the InChIKey of [6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate?
The InChIKey is JZZOZDSYDXLBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO7S/c1-10-9-13(25-16(19)12-6-4-8-23-12)15(17(20)24-10)26-14-7-3-2-5-11(14)18(21)22/h2-9H,1H3.
What are the key properties of [6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate?
[6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate has a molecular weight of 373.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(2-nitrophenyl)sulfanyl-2-oxopyran-4-yl] furan-2-carboxylate is sourced from PubChem (CID 2328124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).