5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid

C13H15NO6S — CID 129467089

IUPAC5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H15NO6S/c15-12(11-5-8(6-20-11)13(16)17)14(9-1-2-9)10-3-4-21(18,19)7-10/h5-6,9-10H,1-4,7H2,(H,16,17)/t10-/m0/s1
InChIKeyZCNFWBLIAVHULJ-JTQLQIEISA-N
MW313.33 g/mol
LogP0.77
Rot. Bonds4

About 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid

5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid (PubChem CID 129467089) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid
PubChem CID129467089
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H15NO6S/c15-12(11-5-8(6-20-11)13(16)17)14(9-1-2-9)10-3-4-21(18,19)7-10/h5-6,9-10H,1-4,7H2,(H,16,17)/t10-/m0/s1
InChIKeyZCNFWBLIAVHULJ-JTQLQIEISA-N
XLogP0.77
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid with MolForge

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Related Compounds

N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3,5-difluorobenzamide
CID 42940163
2-N,5-N-dicyclopropyl-2-N,5-N-bis(1,1-dioxothiolan-3-yl)thiophene-2,5-dicarboxamide
CID 166208442
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
2-cyclopentyl-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 71847483
5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid
CID 102885555
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]thiophene-3-carboxamide
CID 99577852
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-fluorobenzamide
CID 25471531
4-acetamido-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110744264
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 60605416
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide
CID 55452976
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-methylbenzamide
CID 75868233
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
CID 95905742

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid (CID 129467089) is 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid is O=C(O)c1coc(C(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid?
The InChIKey is ZCNFWBLIAVHULJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO6S/c15-12(11-5-8(6-20-11)13(16)17)14(9-1-2-9)10-3-4-21(18,19)7-10/h5-6,9-10H,1-4,7H2,(H,16,17)/t10-/m0/s1.
What are the key properties of 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid?
5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 129467089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).