1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea

C20H26FN5O2S2 — CID 146617512

IUPAC1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
SMILESC[C@@H]1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2sc(CN(C)C)cc2F)CCC1
InChIInChI=1S/C20H26FN5O2S2/c1-11-7-8-14-17(11)23-16-6-4-5-13(16)18(14)24-20(27)25-30(22,28)19-15(21)9-12(29-19)10-26(2)3/h9,11H,4-8,10H2,1-3H3,(H3,22,23,24,25,27,28)/t11-,30?/m1/s1
InChIKeyVNRDFFPPLPVZAR-PDCMEQHMSA-N
MW451.59 g/mol
LogP3.81
Rot. Bonds4

About 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea

1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea (PubChem CID 146617512) has the molecular formula C20H26FN5O2S2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea.

Molecular Properties

Compound Name1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
PubChem CID146617512
Molecular FormulaC20H26FN5O2S2
Molecular Weight451.59 g/mol
Exact Mass451.15
IUPAC Name1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
SMILESC[C@@H]1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2sc(CN(C)C)cc2F)CCC1
InChIInChI=1S/C20H26FN5O2S2/c1-11-7-8-14-17(11)23-16-6-4-5-13(16)18(14)24-20(27)25-30(22,28)19-15(21)9-12(29-19)10-26(2)3/h9,11H,4-8,10H2,1-3H3,(H3,22,23,24,25,27,28)/t11-,30?/m1/s1
InChIKeyVNRDFFPPLPVZAR-PDCMEQHMSA-N
XLogP3.81
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea?
The IUPAC name of 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea (CID 146617512) is 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea.
What is the SMILES notation for 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea?
The canonical SMILES for 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea is C[C@@H]1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2sc(CN(C)C)cc2F)CCC1.
What is the InChIKey of 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea?
The InChIKey is VNRDFFPPLPVZAR-PDCMEQHMSA-N. The full InChI is InChI=1S/C20H26FN5O2S2/c1-11-7-8-14-17(11)23-16-6-4-5-13(16)18(14)24-20(27)25-30(22,28)19-15(21)9-12(29-19)10-26(2)3/h9,11H,4-8,10H2,1-3H3,(H3,22,23,24,25,27,28)/t11-,30?/m1/s1.
What are the key properties of 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea?
1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea has a molecular weight of 451.59 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[5-[(dimethylamino)methyl]-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea is sourced from PubChem (CID 146617512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).