2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one

C19H20ClF3N4O2S — CID 121408829

IUPAC2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCC1(C)c2sc(-c3nc(Cl)ncc3C(F)(F)F)cc2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C19H20ClF3N4O2S/c1-18(2)15-11(16(28)27(18)4-3-26-5-7-29-8-6-26)9-13(30-15)14-12(19(21,22)23)10-24-17(20)25-14/h9-10H,3-8H2,1-2H3
InChIKeyUFSJRBPWXWHLAS-UHFFFAOYSA-N
MW460.91 g/mol
LogP3.90
Rot. Bonds4

About 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one

2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (PubChem CID 121408829) has the molecular formula C19H20ClF3N4O2S and a molecular weight of 460.91 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
PubChem CID121408829
Molecular FormulaC19H20ClF3N4O2S
Molecular Weight460.91 g/mol
Exact Mass460.09
IUPAC Name2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCC1(C)c2sc(-c3nc(Cl)ncc3C(F)(F)F)cc2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C19H20ClF3N4O2S/c1-18(2)15-11(16(28)27(18)4-3-26-5-7-29-8-6-26)9-13(30-15)14-12(19(21,22)23)10-24-17(20)25-14/h9-10H,3-8H2,1-2H3
InChIKeyUFSJRBPWXWHLAS-UHFFFAOYSA-N
XLogP3.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (CID 121408829) is 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is CC1(C)c2sc(-c3nc(Cl)ncc3C(F)(F)F)cc2C(=O)N1CCN1CCOCC1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The InChIKey is UFSJRBPWXWHLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2S/c1-18(2)15-11(16(28)27(18)4-3-26-5-7-29-8-6-26)9-13(30-15)14-12(19(21,22)23)10-24-17(20)25-14/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one has a molecular weight of 460.91 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 121408829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).