1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea

C21H27FN4O3S2 — CID 146617476

IUPAC1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
SMILESCCC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2sc(C(C)(C)O)cc2F)CCC1
InChIInChI=1S/C21H27FN4O3S2/c1-4-11-8-9-13-17(11)24-15-7-5-6-12(15)18(13)25-20(27)26-31(23,29)19-14(22)10-16(30-19)21(2,3)28/h10-11,28H,4-9H2,1-3H3,(H3,23,24,25,26,27,29)
InChIKeyYFGPICWXPOKAKU-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.37
Rot. Bonds4

About 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea

1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (PubChem CID 146617476) has the molecular formula C21H27FN4O3S2 and a molecular weight of 466.60 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea.

Molecular Properties

Compound Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
PubChem CID146617476
Molecular FormulaC21H27FN4O3S2
Molecular Weight466.60 g/mol
Exact Mass466.15
IUPAC Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
SMILESCCC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2sc(C(C)(C)O)cc2F)CCC1
InChIInChI=1S/C21H27FN4O3S2/c1-4-11-8-9-13-17(11)24-15-7-5-6-12(15)18(13)25-20(27)26-31(23,29)19-14(22)10-16(30-19)21(2,3)28/h10-11,28H,4-9H2,1-3H3,(H3,23,24,25,26,27,29)
InChIKeyYFGPICWXPOKAKU-UHFFFAOYSA-N
XLogP4.37
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea with MolForge

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

Launch Full Analysis

Related Compounds

CID 137453322
CID 137453322
CID 146515212
CID 146515212
CID 146571314
CID 146571314
CID 146612027
CID 146612027
CID 146617455
CID 146617455
CID 146617456
CID 146617456
CID 146617462
CID 146617462
CID 146617466
CID 146617466
CID 146617505
CID 146617505
CID 146617512
CID 146617512
CID 146617523
CID 146617523
CID 146617524
CID 146617524

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The IUPAC name of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (CID 146617476) is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea.
What is the SMILES notation for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The canonical SMILES for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea is CCC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2sc(C(C)(C)O)cc2F)CCC1.
What is the InChIKey of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The InChIKey is YFGPICWXPOKAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S2/c1-4-11-8-9-13-17(11)24-15-7-5-6-12(15)18(13)25-20(27)26-31(23,29)19-14(22)10-16(30-19)21(2,3)28/h10-11,28H,4-9H2,1-3H3,(H3,23,24,25,26,27,29).
What are the key properties of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea has a molecular weight of 466.60 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea is sourced from PubChem (CID 146617476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).