2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one

C14H11ClFN3OS — CID 164540276

IUPAC2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1c(-c2nc(Cl)ncc2F)sc2c1C(=O)N(C)C21CC1
InChIInChI=1S/C14H11ClFN3OS/c1-6-8-11(14(3-4-14)19(2)12(8)20)21-10(6)9-7(16)5-17-13(15)18-9/h5H,3-4H2,1-2H3
InChIKeyVYOFRWBGNNVELL-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.38
Rot. Bonds1

About 2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one

2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 164540276) has the molecular formula C14H11ClFN3OS and a molecular weight of 323.78 g/mol. Its IUPAC name is 2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID164540276
Molecular FormulaC14H11ClFN3OS
Molecular Weight323.78 g/mol
Exact Mass323.03
IUPAC Name2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1c(-c2nc(Cl)ncc2F)sc2c1C(=O)N(C)C21CC1
InChIInChI=1S/C14H11ClFN3OS/c1-6-8-11(14(3-4-14)19(2)12(8)20)21-10(6)9-7(16)5-17-13(15)18-9/h5H,3-4H2,1-2H3
InChIKeyVYOFRWBGNNVELL-UHFFFAOYSA-N
XLogP3.38
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one (CID 164540276) is 2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one is Cc1c(-c2nc(Cl)ncc2F)sc2c1C(=O)N(C)C21CC1.
What is the InChIKey of 2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is VYOFRWBGNNVELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3OS/c1-6-8-11(14(3-4-14)19(2)12(8)20)21-10(6)9-7(16)5-17-13(15)18-9/h5H,3-4H2,1-2H3.
What are the key properties of 2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 323.78 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-chloro-5-fluoropyrimidin-4-yl)-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 164540276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).