1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea

C20H31FN4O3S2 — CID 146612027

IUPAC1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea
SMILESCC(C)c1cncc(C(C)C)c1NC(=O)NS(C)(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C20H31FN4O3S2/c1-11(2)13-9-23-10-14(12(3)4)17(13)24-19(26)25-30(7,22,28)18-15(21)8-16(29-18)20(5,6)27/h8-12,27H,1-7H3,(H4,22,23,24,25,26,28)
InChIKeyYQNVNAURENQSDK-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.18
Rot. Bonds6

About 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea

1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea (PubChem CID 146612027) has the molecular formula C20H31FN4O3S2 and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea
PubChem CID146612027
Molecular FormulaC20H31FN4O3S2
Molecular Weight458.63 g/mol
Exact Mass458.18
IUPAC Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea
SMILESCC(C)c1cncc(C(C)C)c1NC(=O)NS(C)(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C20H31FN4O3S2/c1-11(2)13-9-23-10-14(12(3)4)17(13)24-19(26)25-30(7,22,28)18-15(21)8-16(29-18)20(5,6)27/h8-12,27H,1-7H3,(H4,22,23,24,25,26,28)
InChIKeyYQNVNAURENQSDK-UHFFFAOYSA-N
XLogP4.18
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.18
H-Bond Donors ≤ 54
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]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
The IUPAC name of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea (CID 146612027) is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
The canonical SMILES for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea is CC(C)c1cncc(C(C)C)c1NC(=O)NS(C)(N)(=O)c1sc(C(C)(C)O)cc1F.
What is the InChIKey of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
The InChIKey is YQNVNAURENQSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O3S2/c1-11(2)13-9-23-10-14(12(3)4)17(13)24-19(26)25-30(7,22,28)18-15(21)8-16(29-18)20(5,6)27/h8-12,27H,1-7H3,(H4,22,23,24,25,26,28).
What are the key properties of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea has a molecular weight of 458.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 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]-methyl-oxo-λ6-sulfanyl]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea is sourced from PubChem (CID 146612027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).