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

C19H23F3N4O3S2 — CID 146618197

IUPAC1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCc1nc2c(c(NC(=O)N=S(N)(=O)c3cc(C(C)(C)O)cs3)c1C(F)(F)F)CCC2C
InChIInChI=1S/C19H23F3N4O3S2/c1-9-5-6-12-15(9)24-10(2)14(19(20,21)22)16(12)25-17(27)26-31(23,29)13-7-11(8-30-13)18(3,4)28/h7-9,28H,5-6H2,1-4H3,(H3,23,24,25,26,27,29)
InChIKeyAPDGXHYPFPZONG-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.68
Rot. Bonds3

About 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2,7-dimethyl-3-(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-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146618197) has the molecular formula C19H23F3N4O3S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2,7-dimethyl-3-(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-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146618197
Molecular FormulaC19H23F3N4O3S2
Molecular Weight476.55 g/mol
Exact Mass476.12
IUPAC Name1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCc1nc2c(c(NC(=O)N=S(N)(=O)c3cc(C(C)(C)O)cs3)c1C(F)(F)F)CCC2C
InChIInChI=1S/C19H23F3N4O3S2/c1-9-5-6-12-15(9)24-10(2)14(19(20,21)22)16(12)25-17(27)26-31(23,29)13-7-11(8-30-13)18(3,4)28/h7-9,28H,5-6H2,1-4H3,(H3,23,24,25,26,27,29)
InChIKeyAPDGXHYPFPZONG-UHFFFAOYSA-N
XLogP4.68
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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-[2,7-dimethyl-3-(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-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146618197) is 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2,7-dimethyl-3-(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-[2,7-dimethyl-3-(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-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is Cc1nc2c(c(NC(=O)N=S(N)(=O)c3cc(C(C)(C)O)cs3)c1C(F)(F)F)CCC2C.
What is the InChIKey of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is APDGXHYPFPZONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S2/c1-9-5-6-12-15(9)24-10(2)14(19(20,21)22)16(12)25-17(27)26-31(23,29)13-7-11(8-30-13)18(3,4)28/h7-9,28H,5-6H2,1-4H3,(H3,23,24,25,26,27,29).
What are the key properties of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2,7-dimethyl-3-(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-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 476.55 g/mol, XLogP of 4.68, 3 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-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146618197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).