4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

C12H14N6O6S3 — CID 142883714

IUPAC4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
SMILESCc1ccc(CN(N)C2=NS(=O)(=O)N=C2Nc2csc(S(N)(=O)=O)c2O)o1
InChIInChI=1S/C12H14N6O6S3/c1-6-2-3-7(24-6)4-18(13)11-10(16-27(22,23)17-11)15-8-5-25-12(9(8)19)26(14,20)21/h2-3,5,19H,4,13H2,1H3,(H,15,16)(H2,14,20,21)
InChIKeyHCFFJQYVNQIKAD-UHFFFAOYSA-N
MW434.48 g/mol
LogP-0.15
Rot. Bonds4

About 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (PubChem CID 142883714) has the molecular formula C12H14N6O6S3 and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

Compound Name4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
PubChem CID142883714
Molecular FormulaC12H14N6O6S3
Molecular Weight434.48 g/mol
Exact Mass434.01
IUPAC Name4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
SMILESCc1ccc(CN(N)C2=NS(=O)(=O)N=C2Nc2csc(S(N)(=O)=O)c2O)o1
InChIInChI=1S/C12H14N6O6S3/c1-6-2-3-7(24-6)4-18(13)11-10(16-27(22,23)17-11)15-8-5-25-12(9(8)19)26(14,20)21/h2-3,5,19H,4,13H2,1H3,(H,15,16)(H2,14,20,21)
InChIKeyHCFFJQYVNQIKAD-UHFFFAOYSA-N
XLogP-0.15
TPSA193.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide with MolForge

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Related Compounds

N-ethyl-3-hydroxy-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
CID 143077354
2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol
CID 136594849
N-methyl-N-[(5-methylfuran-2-yl)methyl]methanesulfonamide
CID 52524091
5-amino-2-methyl-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenesulfonamide
CID 79899789
2-[[2-(dimethylamino)ethyl-sulfamoylamino]methyl]-5-methylfuran
CID 112686122
4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
CID 135996490
2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
CID 142883388
N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide
CID 91248496
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzamide
CID 63355837
N,N'-dimethyl-N'-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 43526366
3-amino-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 115192836
2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-ylpropanamide
CID 64593208

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?
The IUPAC name of 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (CID 142883714) is 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.
What is the SMILES notation for 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?
The canonical SMILES for 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is Cc1ccc(CN(N)C2=NS(=O)(=O)N=C2Nc2csc(S(N)(=O)=O)c2O)o1.
What is the InChIKey of 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?
The InChIKey is HCFFJQYVNQIKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O6S3/c1-6-2-3-7(24-6)4-18(13)11-10(16-27(22,23)17-11)15-8-5-25-12(9(8)19)26(14,20)21/h2-3,5,19H,4,13H2,1H3,(H,15,16)(H2,14,20,21).
What are the key properties of 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?
4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide has a molecular weight of 434.48 g/mol, XLogP of -0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[amino-[(5-methylfuran-2-yl)methyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 142883714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).