(R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide

C16H18BrClN4OS2 — CID 118958887

IUPAC(R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](C)(Cc1ncncc1C#N)c1sc(Br)cc1Cl
InChIInChI=1S/C16H18BrClN4OS2/c1-15(2,3)25(23)22-16(4,14-11(18)5-13(17)24-14)6-12-10(7-19)8-20-9-21-12/h5,8-9,22H,6H2,1-4H3/t16-,25+/m0/s1
InChIKeyDYMNLWJXKVQCGB-IVCQMTBJSA-N
MW461.84 g/mol
LogP4.34
Rot. Bonds5

About (R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118958887) has the molecular formula C16H18BrClN4OS2 and a molecular weight of 461.84 g/mol. Its IUPAC name is (R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID118958887
Molecular FormulaC16H18BrClN4OS2
Molecular Weight461.84 g/mol
Exact Mass459.98
IUPAC Name(R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](C)(Cc1ncncc1C#N)c1sc(Br)cc1Cl
InChIInChI=1S/C16H18BrClN4OS2/c1-15(2,3)25(23)22-16(4,14-11(18)5-13(17)24-14)6-12-10(7-19)8-20-9-21-12/h5,8-9,22H,6H2,1-4H3/t16-,25+/m0/s1
InChIKeyDYMNLWJXKVQCGB-IVCQMTBJSA-N
XLogP4.34
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide (CID 118958887) is (R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@](C)(Cc1ncncc1C#N)c1sc(Br)cc1Cl.
What is the InChIKey of (R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is DYMNLWJXKVQCGB-IVCQMTBJSA-N. The full InChI is InChI=1S/C16H18BrClN4OS2/c1-15(2,3)25(23)22-16(4,14-11(18)5-13(17)24-14)6-12-10(7-19)8-20-9-21-12/h5,8-9,22H,6H2,1-4H3/t16-,25+/m0/s1.
What are the key properties of (R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 461.84 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-1-(5-cyanopyrimidin-4-yl)propan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118958887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).