3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid

C13H13NO4S — CID 62232437

IUPAC3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(Cc1ccco1)Cc1cccs1
InChIInChI=1S/C13H13NO4S/c15-12(7-13(16)17)14(8-10-3-1-5-18-10)9-11-4-2-6-19-11/h1-6H,7-9H2,(H,16,17)
InChIKeyMYIRDACLAWWMEB-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.34
Rot. Bonds6

About 3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid

3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid (PubChem CID 62232437) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid
PubChem CID62232437
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(Cc1ccco1)Cc1cccs1
InChIInChI=1S/C13H13NO4S/c15-12(7-13(16)17)14(8-10-3-1-5-18-10)9-11-4-2-6-19-11/h1-6H,7-9H2,(H,16,17)
InChIKeyMYIRDACLAWWMEB-UHFFFAOYSA-N
XLogP2.34
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 60644710
N-(furan-2-ylmethyl)-4-hydroxy-N-(thiophen-2-ylmethyl)butanamide
CID 79203775
3-(furan-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 52556210
N-(furan-2-ylmethyl)-2-(prop-2-ynylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 78915175
4-[[furan-2-ylmethyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 122021768
2,2,2-trifluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 63374843
3-(ethylamino)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 62839379
(Z)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)but-2-enamide
CID 71627874
1-(furan-2-ylmethyl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea
CID 27718189
N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 78789091
N-(furan-2-ylmethyl)-2-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 31836776
N-[3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropyl]-2-methylbenzamide
CID 18090196

Frequently Asked Questions

What is the IUPAC name of 3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid (CID 62232437) is 3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid is O=C(O)CC(=O)N(Cc1ccco1)Cc1cccs1.
What is the InChIKey of 3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid?
The InChIKey is MYIRDACLAWWMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-12(7-13(16)17)14(8-10-3-1-5-18-10)9-11-4-2-6-19-11/h1-6H,7-9H2,(H,16,17).
What are the key properties of 3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid?
3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62232437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).