1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea

C19H20FN3O3S2 — CID 146611286

IUPAC1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(c(F)c3c1CC3)CCC2)c1scc2c1OCCC2
InChIInChI=1S/C19H20FN3O3S2/c20-15-11-4-1-5-13(11)16(14-7-6-12(14)15)22-19(24)23-28(21,25)18-17-10(9-27-18)3-2-8-26-17/h9H,1-8H2,(H3,21,22,23,24,25)
InChIKeyRCKDMUXHXGXABM-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.73
Rot. Bonds2

About 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea

1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea (PubChem CID 146611286) has the molecular formula C19H20FN3O3S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea.

Molecular Properties

Compound Name1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
PubChem CID146611286
Molecular FormulaC19H20FN3O3S2
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC Name1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(c(F)c3c1CC3)CCC2)c1scc2c1OCCC2
InChIInChI=1S/C19H20FN3O3S2/c20-15-11-4-1-5-13(11)16(14-7-6-12(14)15)22-19(24)23-28(21,25)18-17-10(9-27-18)3-2-8-26-17/h9H,1-8H2,(H3,21,22,23,24,25)
InChIKeyRCKDMUXHXGXABM-UHFFFAOYSA-N
XLogP3.73
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
The IUPAC name of 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea (CID 146611286) is 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea.
What is the SMILES notation for 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
The canonical SMILES for 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea is NS(=O)(=NC(=O)Nc1c2c(c(F)c3c1CC3)CCC2)c1scc2c1OCCC2.
What is the InChIKey of 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
The InChIKey is RCKDMUXHXGXABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S2/c20-15-11-4-1-5-13(11)16(14-7-6-12(14)15)22-19(24)23-28(21,25)18-17-10(9-27-18)3-2-8-26-17/h9H,1-8H2,(H3,21,22,23,24,25).
What are the key properties of 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea has a molecular weight of 421.52 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea is sourced from PubChem (CID 146611286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).