4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate

C16H19N4O5S3- — CID 173488798

IUPAC4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate
SMILESCc1cc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2csc(S(=O)[O-])c2O)C(C)C)oc1C
InChIInChI=1S/C16H20N4O5S3/c1-7(2)12(11-5-8(3)9(4)25-11)18-15-14(19-28(24)20-15)17-10-6-26-16(13(10)21)27(22)23/h5-7,12,21H,1-4H3,(H,17,19)(H,18,20)(H,22,23)/p-1/t12-,28?/m1/s1
InChIKeyQKCFFAVGBCYNQD-RKWVHCRBSA-M
MW443.55 g/mol
LogP3.39
Rot. Bonds6

About 4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate

4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate (PubChem CID 173488798) has the molecular formula C16H19N4O5S3- and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate.

Molecular Properties

Compound Name4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate
PubChem CID173488798
Molecular FormulaC16H19N4O5S3-
Molecular Weight443.55 g/mol
Exact Mass443.05
IUPAC Name4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate
SMILESCc1cc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2csc(S(=O)[O-])c2O)C(C)C)oc1C
InChIInChI=1S/C16H20N4O5S3/c1-7(2)12(11-5-8(3)9(4)25-11)18-15-14(19-28(24)20-15)17-10-6-26-16(13(10)21)27(22)23/h5-7,12,21H,1-4H3,(H,17,19)(H,18,20)(H,22,23)/p-1/t12-,28?/m1/s1
InChIKeyQKCFFAVGBCYNQD-RKWVHCRBSA-M
XLogP3.39
TPSA149.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate?
The IUPAC name of 4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate (CID 173488798) is 4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate.
What is the SMILES notation for 4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate?
The canonical SMILES for 4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate is Cc1cc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2csc(S(=O)[O-])c2O)C(C)C)oc1C.
What is the InChIKey of 4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate?
The InChIKey is QKCFFAVGBCYNQD-RKWVHCRBSA-M. The full InChI is InChI=1S/C16H20N4O5S3/c1-7(2)12(11-5-8(3)9(4)25-11)18-15-14(19-28(24)20-15)17-10-6-26-16(13(10)21)27(22)23/h5-7,12,21H,1-4H3,(H,17,19)(H,18,20)(H,22,23)/p-1/t12-,28?/m1/s1.
What are the key properties of 4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate?
4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate has a molecular weight of 443.55 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate is sourced from PubChem (CID 173488798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).