3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide

C12H13N5O2S4 — CID 143076789

IUPAC3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide
SMILESCc1ccc(CNc2nsnc2Nc2csc(S(N)=O)c2O)s1
InChIInChI=1S/C12H13N5O2S4/c1-6-2-3-7(21-6)4-14-10-11(17-22-16-10)15-8-5-20-12(9(8)18)23(13)19/h2-3,5,18H,4,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyXXVALSLKOCUBDO-UHFFFAOYSA-N
MW387.54 g/mol
LogP3.01
Rot. Bonds6

About 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide

3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide (PubChem CID 143076789) has the molecular formula C12H13N5O2S4 and a molecular weight of 387.54 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide.

Molecular Properties

Compound Name3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide
PubChem CID143076789
Molecular FormulaC12H13N5O2S4
Molecular Weight387.54 g/mol
Exact Mass387.00
IUPAC Name3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide
SMILESCc1ccc(CNc2nsnc2Nc2csc(S(N)=O)c2O)s1
InChIInChI=1S/C12H13N5O2S4/c1-6-2-3-7(21-6)4-14-10-11(17-22-16-10)15-8-5-20-12(9(8)18)23(13)19/h2-3,5,18H,4,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyXXVALSLKOCUBDO-UHFFFAOYSA-N
XLogP3.01
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide?
The IUPAC name of 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide (CID 143076789) is 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide.
What is the SMILES notation for 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide?
The canonical SMILES for 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide is Cc1ccc(CNc2nsnc2Nc2csc(S(N)=O)c2O)s1.
What is the InChIKey of 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide?
The InChIKey is XXVALSLKOCUBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S4/c1-6-2-3-7(21-6)4-14-10-11(17-22-16-10)15-8-5-20-12(9(8)18)23(13)19/h2-3,5,18H,4,13H2,1H3,(H,14,16)(H,15,17).
What are the key properties of 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide?
3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide has a molecular weight of 387.54 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide is sourced from PubChem (CID 143076789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).