N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide

C13H15N3O4S — CID 119128988

IUPACN-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide
SMILESCC(NCc1csc([N+](=O)[O-])c1)C(=O)NCc1ccco1
InChIInChI=1S/C13H15N3O4S/c1-9(13(17)15-7-11-3-2-4-20-11)14-6-10-5-12(16(18)19)21-8-10/h2-5,8-9,14H,6-7H2,1H3,(H,15,17)
InChIKeyJXAPGTVJVNCSPX-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.04
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide

N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide (PubChem CID 119128988) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide
PubChem CID119128988
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC NameN-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide
SMILESCC(NCc1csc([N+](=O)[O-])c1)C(=O)NCc1ccco1
InChIInChI=1S/C13H15N3O4S/c1-9(13(17)15-7-11-3-2-4-20-11)14-6-10-5-12(16(18)19)21-8-10/h2-5,8-9,14H,6-7H2,1H3,(H,15,17)
InChIKeyJXAPGTVJVNCSPX-UHFFFAOYSA-N
XLogP2.04
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(furan-2-ylmethyl)-2-[(4-methylphenyl)methylamino]propanamide
CID 43084593
N-(furan-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
CID 119129013
N-(furan-2-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]propanamide
CID 54914183
2-[(3-bromophenyl)methylamino]-N-(furan-2-ylmethyl)propanamide
CID 61401140
N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxyphenyl)methylamino]propanamide
CID 119128983
N-(furan-2-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanamide
CID 61285392
2-[(3-cyanophenyl)methylamino]-N-(furan-2-ylmethyl)propanamide
CID 60918229
2-[[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 43466208
2-(2-aminoethylamino)-N-(furan-2-ylmethyl)propanamide
CID 62139964
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
N-(furan-2-ylmethyl)-2-(methoxyamino)propanamide
CID 60702583
2-(5-cyano-2-nitroanilino)-N-(furan-2-ylmethyl)propanamide
CID 122143368

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide (CID 119128988) is N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide is CC(NCc1csc([N+](=O)[O-])c1)C(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide?
The InChIKey is JXAPGTVJVNCSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9(13(17)15-7-11-3-2-4-20-11)14-6-10-5-12(16(18)19)21-8-10/h2-5,8-9,14H,6-7H2,1H3,(H,15,17).
What are the key properties of N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide?
N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide has a molecular weight of 309.35 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide is sourced from PubChem (CID 119128988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).