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

C21H27FN4O3S2 — CID 146617523

IUPAC1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
SMILESCCc1nc2c(c(NC(=O)N=S(N)(=O)c3sc(C(C)(C)O)cc3F)c1C1CC1)CCC2
InChIInChI=1S/C21H27FN4O3S2/c1-4-14-17(11-8-9-11)18(12-6-5-7-15(12)24-14)25-20(27)26-31(23,29)19-13(22)10-16(30-19)21(2,3)28/h10-11,28H,4-9H2,1-3H3,(H3,23,24,25,26,27,29)
InChIKeyRQVBUBNEMUECRP-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.37
Rot. Bonds5

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

1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (PubChem CID 146617523) 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-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
PubChem CID146617523
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-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
SMILESCCc1nc2c(c(NC(=O)N=S(N)(=O)c3sc(C(C)(C)O)cc3F)c1C1CC1)CCC2
InChIInChI=1S/C21H27FN4O3S2/c1-4-14-17(11-8-9-11)18(12-6-5-7-15(12)24-14)25-20(27)26-31(23,29)19-13(22)10-16(30-19)21(2,3)28/h10-11,28H,4-9H2,1-3H3,(H3,23,24,25,26,27,29)
InChIKeyRQVBUBNEMUECRP-UHFFFAOYSA-N
XLogP4.37
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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

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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-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
The IUPAC name of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (CID 146617523) is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea.
What is the SMILES notation for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
The canonical SMILES for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is CCc1nc2c(c(NC(=O)N=S(N)(=O)c3sc(C(C)(C)O)cc3F)c1C1CC1)CCC2.
What is the InChIKey of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
The InChIKey is RQVBUBNEMUECRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S2/c1-4-14-17(11-8-9-11)18(12-6-5-7-15(12)24-14)25-20(27)26-31(23,29)19-13(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-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea has a molecular weight of 466.60 g/mol, XLogP of 4.37, 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-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is sourced from PubChem (CID 146617523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).