N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide

C13H14N2O4S — CID 18162486

IUPACN-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCC(CCc1ccco1)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H14N2O4S/c1-9(4-5-10-3-2-8-19-10)14-13(16)11-6-7-12(20-11)15(17)18/h2-3,6-9H,4-5H2,1H3,(H,14,16)
InChIKeyXSPXKXAHPBEHPG-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.00
Rot. Bonds6

About N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 18162486) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide
PubChem CID18162486
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC NameN-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCC(CCc1ccco1)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H14N2O4S/c1-9(4-5-10-3-2-8-19-10)14-13(16)11-6-7-12(20-11)15(17)18/h2-3,6-9H,4-5H2,1H3,(H,14,16)
InChIKeyXSPXKXAHPBEHPG-UHFFFAOYSA-N
XLogP3.00
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.00
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

N-[2-[4-(furan-2-yl)butan-2-ylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 18162543
N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 79253129
N-[4-(furan-2-yl)butan-2-yl]thiophene-3-carboxamide
CID 18194695
N-[4-(furan-2-yl)butan-2-yl]-3,5-dihydroxybenzamide
CID 104938782
3-amino-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 61249559
ethyl N-[4-(furan-2-yl)butan-2-yl]carbamate
CID 60651451
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 18162420
N-[4-(furan-2-yl)butan-2-yl]-2-(methylamino)acetamide
CID 61249906
N-[(2R)-4-(furan-2-yl)butan-2-yl]-3-methylbutanamide
CID 94153264
N-[4-(furan-2-yl)butan-2-yl]-3-oxobutanamide
CID 61251024
6-amino-N-[4-(furan-2-yl)butan-2-yl]pyridazine-3-carboxamide
CID 62185826
4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide
CID 9141880

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide (CID 18162486) is N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide is CC(CCc1ccco1)NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide?
The InChIKey is XSPXKXAHPBEHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-9(4-5-10-3-2-8-19-10)14-13(16)11-6-7-12(20-11)15(17)18/h2-3,6-9H,4-5H2,1H3,(H,14,16).
What are the key properties of N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide?
N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 294.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 18162486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).