[diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium

C18H26N5O5S3+ — CID 163659352

IUPAC[diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(c1scc(NC2=NS(=O)N=C2NCc2cc(C(C)C)co2)c1O)N(CC)CC
InChIInChI=1S/C18H25N5O5S3/c1-5-23(6-2)31(26,27)18-15(24)14(10-29-18)20-17-16(21-30(25)22-17)19-8-13-7-12(9-28-13)11(3)4/h7,9-11,24H,5-6,8H2,1-4H3,(H,19,21)(H,20,22)/p+1
InChIKeyITAQFQJAGOEVPK-UHFFFAOYSA-O
MW488.64 g/mol
LogP2.95
Rot. Bonds8

About [diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium

[diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium (PubChem CID 163659352) has the molecular formula C18H26N5O5S3+ and a molecular weight of 488.64 g/mol. Its IUPAC name is [diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium.

Molecular Properties

Compound Name[diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium
PubChem CID163659352
Molecular FormulaC18H26N5O5S3+
Molecular Weight488.64 g/mol
Exact Mass488.11
IUPAC Name[diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(c1scc(NC2=NS(=O)N=C2NCc2cc(C(C)C)co2)c1O)N(CC)CC
InChIInChI=1S/C18H25N5O5S3/c1-5-23(6-2)31(26,27)18-15(24)14(10-29-18)20-17-16(21-30(25)22-17)19-8-13-7-12(9-28-13)11(3)4/h7,9-11,24H,5-6,8H2,1-4H3,(H,19,21)(H,20,22)/p+1
InChIKeyITAQFQJAGOEVPK-UHFFFAOYSA-O
XLogP2.95
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium?
The IUPAC name of [diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium (CID 163659352) is [diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium.
What is the SMILES notation for [diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium?
The canonical SMILES for [diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium is [H][O+]=S(=O)(c1scc(NC2=NS(=O)N=C2NCc2cc(C(C)C)co2)c1O)N(CC)CC.
What is the InChIKey of [diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium?
The InChIKey is ITAQFQJAGOEVPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N5O5S3/c1-5-23(6-2)31(26,27)18-15(24)14(10-29-18)20-17-16(21-30(25)22-17)19-8-13-7-12(9-28-13)11(3)4/h7,9-11,24H,5-6,8H2,1-4H3,(H,19,21)(H,20,22)/p+1.
What are the key properties of [diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium?
[diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium has a molecular weight of 488.64 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium is sourced from PubChem (CID 163659352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).