2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid

C12H13F2NO4S — CID 79257404

IUPAC2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccc(CSC(F)F)o1
InChIInChI=1S/C12H13F2NO4S/c1-2-5-15(6-10(16)17)11(18)9-4-3-8(19-9)7-20-12(13)14/h2-4,12H,1,5-7H2,(H,16,17)
InChIKeyNNQCLGJRGLQUQS-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.45
Rot. Bonds8

About 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid

2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid (PubChem CID 79257404) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid
PubChem CID79257404
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccc(CSC(F)F)o1
InChIInChI=1S/C12H13F2NO4S/c1-2-5-15(6-10(16)17)11(18)9-4-3-8(19-9)7-20-12(13)14/h2-4,12H,1,5-7H2,(H,16,17)
InChIKeyNNQCLGJRGLQUQS-UHFFFAOYSA-N
XLogP2.45
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid
CID 60827221
5-(difluoromethylsulfanylmethyl)furan-2-carbohydrazide
CID 43244787
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid
CID 79278669
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
5-(difluoromethylsulfanylmethyl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylfuran-2-carboxamide
CID 115760047
[5-(difluoromethylsulfanylmethyl)furan-2-yl]methanol
CID 43753545
methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate
CID 60734442
5-(difluoromethylsulfanylmethyl)-N-methoxyfuran-2-carboxamide
CID 60735591
2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 79263048
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
5-(difluoromethylsulfanylmethyl)-N-(2-hydroxy-2-methylbutyl)furan-2-carboxamide
CID 65112616
2-[(2,4-difluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263026

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid (CID 79257404) is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1ccc(CSC(F)F)o1.
What is the InChIKey of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid?
The InChIKey is NNQCLGJRGLQUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-2-5-15(6-10(16)17)11(18)9-4-3-8(19-9)7-20-12(13)14/h2-4,12H,1,5-7H2,(H,16,17).
What are the key properties of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid?
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid has a molecular weight of 305.30 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79257404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).