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

C18H20ClFN4O2S — CID 121408800

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCC1(C)c2sc(-c3nc(Cl)ncc3F)cc2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C18H20ClFN4O2S/c1-18(2)15-11(9-13(27-15)14-12(20)10-21-17(19)22-14)16(25)24(18)4-3-23-5-7-26-8-6-23/h9-10H,3-8H2,1-2H3
InChIKeyVBASNMCDDPQDOY-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.02
Rot. Bonds4

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

2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (PubChem CID 121408800) has the molecular formula C18H20ClFN4O2S and a molecular weight of 410.90 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
PubChem CID121408800
Molecular FormulaC18H20ClFN4O2S
Molecular Weight410.90 g/mol
Exact Mass410.10
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCC1(C)c2sc(-c3nc(Cl)ncc3F)cc2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C18H20ClFN4O2S/c1-18(2)15-11(9-13(27-15)14-12(20)10-21-17(19)22-14)16(25)24(18)4-3-23-5-7-26-8-6-23/h9-10H,3-8H2,1-2H3
InChIKeyVBASNMCDDPQDOY-UHFFFAOYSA-N
XLogP3.02
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.02
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-fluoropyrimidin-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-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (CID 121408800) is 2-(2-chloro-5-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is CC1(C)c2sc(-c3nc(Cl)ncc3F)cc2C(=O)N1CCN1CCOCC1.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The InChIKey is VBASNMCDDPQDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2S/c1-18(2)15-11(9-13(27-15)14-12(20)10-21-17(19)22-14)16(25)24(18)4-3-23-5-7-26-8-6-23/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one has a molecular weight of 410.90 g/mol, XLogP of 3.02, 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-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 121408800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).