1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea

C22H27FN4O3S2 — CID 146617537

IUPAC1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
SMILESCC(C)(O)c1csc(S(N)(=O)=NC(=O)Nc2c3c(nc(C4CC4)c2C2CC2)CCC3)c1F
InChIInChI=1S/C22H27FN4O3S2/c1-22(2,29)14-10-31-20(17(14)23)32(24,30)27-21(28)26-19-13-4-3-5-15(13)25-18(12-8-9-12)16(19)11-6-7-11/h10-12,29H,3-9H2,1-2H3,(H3,24,25,26,27,28,30)
InChIKeyWYHWLLGCUFEMCA-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.69
Rot. Bonds5

About 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea

1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (PubChem CID 146617537) has the molecular formula C22H27FN4O3S2 and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
PubChem CID146617537
Molecular FormulaC22H27FN4O3S2
Molecular Weight478.62 g/mol
Exact Mass478.15
IUPAC Name1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
SMILESCC(C)(O)c1csc(S(N)(=O)=NC(=O)Nc2c3c(nc(C4CC4)c2C2CC2)CCC3)c1F
InChIInChI=1S/C22H27FN4O3S2/c1-22(2,29)14-10-31-20(17(14)23)32(24,30)27-21(28)26-19-13-4-3-5-15(13)25-18(12-8-9-12)16(19)11-6-7-11/h10-12,29H,3-9H2,1-2H3,(H3,24,25,26,27,28,30)
InChIKeyWYHWLLGCUFEMCA-UHFFFAOYSA-N
XLogP4.69
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
The IUPAC name of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (CID 146617537) is 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea.
What is the SMILES notation for 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
The canonical SMILES for 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is CC(C)(O)c1csc(S(N)(=O)=NC(=O)Nc2c3c(nc(C4CC4)c2C2CC2)CCC3)c1F.
What is the InChIKey of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
The InChIKey is WYHWLLGCUFEMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S2/c1-22(2,29)14-10-31-20(17(14)23)32(24,30)27-21(28)26-19-13-4-3-5-15(13)25-18(12-8-9-12)16(19)11-6-7-11/h10-12,29H,3-9H2,1-2H3,(H3,24,25,26,27,28,30).
What are the key properties of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea has a molecular weight of 478.62 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is sourced from PubChem (CID 146617537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).