[4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone

C17H13N3O4S2 — CID 123788394

IUPAC[4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)c2c(O)c(O)n(-c3nncs3)c2-c2ccsc2)c(C)o1
InChIInChI=1S/C17H13N3O4S2/c1-8-5-11(9(2)24-8)14(21)12-13(10-3-4-25-6-10)20(16(23)15(12)22)17-19-18-7-26-17/h3-7,22-23H,1-2H3
InChIKeyPQTSYZOWLOKHPW-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.91
Rot. Bonds4

About [4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone

[4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 123788394) has the molecular formula C17H13N3O4S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is [4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID123788394
Molecular FormulaC17H13N3O4S2
Molecular Weight387.44 g/mol
Exact Mass387.03
IUPAC Name[4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)c2c(O)c(O)n(-c3nncs3)c2-c2ccsc2)c(C)o1
InChIInChI=1S/C17H13N3O4S2/c1-8-5-11(9(2)24-8)14(21)12-13(10-3-4-25-6-10)20(16(23)15(12)22)17-19-18-7-26-17/h3-7,22-23H,1-2H3
InChIKeyPQTSYZOWLOKHPW-UHFFFAOYSA-N
XLogP3.91
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 123788394) is [4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)c2c(O)c(O)n(-c3nncs3)c2-c2ccsc2)c(C)o1.
What is the InChIKey of [4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is PQTSYZOWLOKHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S2/c1-8-5-11(9(2)24-8)14(21)12-13(10-3-4-25-6-10)20(16(23)15(12)22)17-19-18-7-26-17/h3-7,22-23H,1-2H3.
What are the key properties of [4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone?
[4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 387.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-1-(1,3,4-thiadiazol-2-yl)-2-thiophen-3-ylpyrrol-3-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 123788394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).