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

C20H27FN4O3S2 — CID 146571314

IUPAC1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
SMILESCc1c(C(C)C)nc2c(c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F)CCC2
InChIInChI=1S/C20H27FN4O3S2/c1-10(2)16-11(3)17(12-7-6-8-14(12)23-16)24-19(26)25-30(22,28)18-13(21)9-15(29-18)20(4,5)27/h9-10,27H,6-8H2,1-5H3,(H3,22,23,24,25,26,28)
InChIKeyHLKMVTIXSGXOHA-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.36
Rot. Bonds4

About 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-methyl-2-propan-2-yl-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-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (PubChem CID 146571314) has the molecular formula C20H27FN4O3S2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-methyl-2-propan-2-yl-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-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
PubChem CID146571314
Molecular FormulaC20H27FN4O3S2
Molecular Weight454.59 g/mol
Exact Mass454.15
IUPAC Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
SMILESCc1c(C(C)C)nc2c(c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F)CCC2
InChIInChI=1S/C20H27FN4O3S2/c1-10(2)16-11(3)17(12-7-6-8-14(12)23-16)24-19(26)25-30(22,28)18-13(21)9-15(29-18)20(4,5)27/h9-10,27H,6-8H2,1-5H3,(H3,22,23,24,25,26,28)
InChIKeyHLKMVTIXSGXOHA-UHFFFAOYSA-N
XLogP4.36
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.36
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-methyl-2-propan-2-yl-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-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (CID 146571314) is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-methyl-2-propan-2-yl-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-methyl-2-propan-2-yl-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-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is Cc1c(C(C)C)nc2c(c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F)CCC2.
What is the InChIKey of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
The InChIKey is HLKMVTIXSGXOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S2/c1-10(2)16-11(3)17(12-7-6-8-14(12)23-16)24-19(26)25-30(22,28)18-13(21)9-15(29-18)20(4,5)27/h9-10,27H,6-8H2,1-5H3,(H3,22,23,24,25,26,28).
What are the key properties of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-methyl-2-propan-2-yl-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-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea has a molecular weight of 454.59 g/mol, XLogP of 4.36, 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-(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is sourced from PubChem (CID 146571314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).