2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide

C16H18N2O4S — CID 141483910

IUPAC2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide
SMILESCc1cc(C(=O)NCCSCc2cccc([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C16H18N2O4S/c1-11-8-15(12(2)22-11)16(19)17-6-7-23-10-13-4-3-5-14(9-13)18(20)21/h3-5,8-9H,6-7,10H2,1-2H3,(H,17,19)
InChIKeyMAZUVVVPGMCVSC-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.47
Rot. Bonds7

About 2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide

2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide (PubChem CID 141483910) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide
PubChem CID141483910
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide
SMILESCc1cc(C(=O)NCCSCc2cccc([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C16H18N2O4S/c1-11-8-15(12(2)22-11)16(19)17-6-7-23-10-13-4-3-5-14(9-13)18(20)21/h3-5,8-9H,6-7,10H2,1-2H3,(H,17,19)
InChIKeyMAZUVVVPGMCVSC-UHFFFAOYSA-N
XLogP3.47
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,5-dimethylfuran-3-carboxamide
CID 17396497
2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 27990967
N'-(2-methoxy-5-nitrobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 9277093
2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
CID 60611649
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132671364
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide
CID 24532862
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 8743437
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide (CID 141483910) is 2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide is Cc1cc(C(=O)NCCSCc2cccc([N+](=O)[O-])c2)c(C)o1.
What is the InChIKey of 2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide?
The InChIKey is MAZUVVVPGMCVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11-8-15(12(2)22-11)16(19)17-6-7-23-10-13-4-3-5-14(9-13)18(20)21/h3-5,8-9H,6-7,10H2,1-2H3,(H,17,19).
What are the key properties of 2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide?
2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide has a molecular weight of 334.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide is sourced from PubChem (CID 141483910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).