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

C20H23F3N4O3S2 — CID 146617505

IUPAC1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCC(C)(O)c1csc(S(N)(=O)=NC(=O)Nc2c3c(nc(C(F)(F)F)c2C2CC2)CCC3)c1
InChIInChI=1S/C20H23F3N4O3S2/c1-19(2,29)11-8-14(31-9-11)32(24,30)27-18(28)26-16-12-4-3-5-13(12)25-17(20(21,22)23)15(16)10-6-7-10/h8-10,29H,3-7H2,1-2H3,(H3,24,25,26,27,28,30)
InChIKeyQHDJGYPRGRAJSA-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.69
Rot. Bonds4

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

1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146617505) has the molecular formula C20H23F3N4O3S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146617505
Molecular FormulaC20H23F3N4O3S2
Molecular Weight488.56 g/mol
Exact Mass488.12
IUPAC Name1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCC(C)(O)c1csc(S(N)(=O)=NC(=O)Nc2c3c(nc(C(F)(F)F)c2C2CC2)CCC3)c1
InChIInChI=1S/C20H23F3N4O3S2/c1-19(2,29)11-8-14(31-9-11)32(24,30)27-18(28)26-16-12-4-3-5-13(12)25-17(20(21,22)23)15(16)10-6-7-10/h8-10,29H,3-7H2,1-2H3,(H3,24,25,26,27,28,30)
InChIKeyQHDJGYPRGRAJSA-UHFFFAOYSA-N
XLogP4.69
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
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-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146617505) is 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.
What is the SMILES notation for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The canonical SMILES for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is CC(C)(O)c1csc(S(N)(=O)=NC(=O)Nc2c3c(nc(C(F)(F)F)c2C2CC2)CCC3)c1.
What is the InChIKey of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is QHDJGYPRGRAJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S2/c1-19(2,29)11-8-14(31-9-11)32(24,30)27-18(28)26-16-12-4-3-5-13(12)25-17(20(21,22)23)15(16)10-6-7-10/h8-10,29H,3-7H2,1-2H3,(H3,24,25,26,27,28,30).
What are the key properties of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 488.56 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146617505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).