(3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol

C14H20N4O4S2 — CID 46998402

IUPAC(3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCCN(Cc1ccc(Sc2nncn2C)o1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C14H20N4O4S2/c1-3-18(11-7-24(20,21)8-12(11)19)6-10-4-5-13(22-10)23-14-16-15-9-17(14)2/h4-5,9,11-12,19H,3,6-8H2,1-2H3/t11-,12-/m0/s1
InChIKeySFFFUXZNRWITSF-RYUDHWBXSA-N
MW372.47 g/mol
LogP0.54
Rot. Bonds6

About (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol

(3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 46998402) has the molecular formula C14H20N4O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID46998402
Molecular FormulaC14H20N4O4S2
Molecular Weight372.47 g/mol
Exact Mass372.09
IUPAC Name(3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCCN(Cc1ccc(Sc2nncn2C)o1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C14H20N4O4S2/c1-3-18(11-7-24(20,21)8-12(11)19)6-10-4-5-13(22-10)23-14-16-15-9-17(14)2/h4-5,9,11-12,19H,3,6-8H2,1-2H3/t11-,12-/m0/s1
InChIKeySFFFUXZNRWITSF-RYUDHWBXSA-N
XLogP0.54
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide
CID 133129408
(3S,4S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 7137545
(3S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 130683656
N,N-dimethyl-3-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]propan-1-amine
CID 170867227
1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]ethanone
CID 104651883
N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine
CID 46982555
N-ethyl-2-[(3S)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]morpholin-3-yl]acetamide
CID 95870932
N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide
CID 169419257
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 131947620
1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine
CID 45201374
(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42164472
3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
CID 95129613

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol (CID 46998402) is (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol is CCN(Cc1ccc(Sc2nncn2C)o1)[C@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is SFFFUXZNRWITSF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N4O4S2/c1-3-18(11-7-24(20,21)8-12(11)19)6-10-4-5-13(22-10)23-14-16-15-9-17(14)2/h4-5,9,11-12,19H,3,6-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 372.47 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 46998402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).