5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

C21H17F2N3O4S2 — CID 155307025

IUPAC5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1cnc(S(C)(=O)=O)nc1-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C21H17F2N3O4S2/c1-11-7-24-20(32(2,28)29)25-17(11)16-6-13-18(31-16)21(9-30-10-21)26(19(13)27)8-12-3-4-14(22)15(23)5-12/h3-7H,8-10H2,1-2H3
InChIKeyXJFKYSKFCIVMSG-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.08
Rot. Bonds4

About 5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307025) has the molecular formula C21H17F2N3O4S2 and a molecular weight of 477.51 g/mol. Its IUPAC name is 5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307025
Molecular FormulaC21H17F2N3O4S2
Molecular Weight477.51 g/mol
Exact Mass477.06
IUPAC Name5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1cnc(S(C)(=O)=O)nc1-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C21H17F2N3O4S2/c1-11-7-24-20(32(2,28)29)25-17(11)16-6-13-18(31-16)21(9-30-10-21)26(19(13)27)8-12-3-4-14(22)15(23)5-12/h3-7H,8-10H2,1-2H3
InChIKeyXJFKYSKFCIVMSG-UHFFFAOYSA-N
XLogP3.08
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307025) is 5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cc1cnc(S(C)(=O)=O)nc1-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O.
What is the InChIKey of 5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is XJFKYSKFCIVMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4S2/c1-11-7-24-20(32(2,28)29)25-17(11)16-6-13-18(31-16)21(9-30-10-21)26(19(13)27)8-12-3-4-14(22)15(23)5-12/h3-7H,8-10H2,1-2H3.
What are the key properties of 5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 477.51 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(3,4-difluorophenyl)methyl]-2'-(5-methyl-2-methylsulfonylpyrimidin-4-yl)spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).