bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one

C57H52F2N12O3S3 — CID 157461718

IUPACbis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1sc2c(=O)[nH]c(-c3nccn3C)nc2c1-c1ccc(F)cc1F.Cn1ccnc1-c1nc2c(-c3ccc(C(C)(C)C)cc3)csc2c(=O)[nH]1.Cn1ccnc1-c1nc2c(-c3ccc(C(C)(C)C)cc3)csc2c(=O)[nH]1
InChIInChI=1S/2C20H20N4OS.C17H12F2N4OS/c2*1-20(2,3)13-7-5-12(6-8-13)14-11-26-16-15(14)22-17(23-19(16)25)18-21-9-10-24(18)4;1-8-12(10-4-3-9(18)7-11(10)19)13-14(25-8)17(24)22-15(21-13)16-20-5-6-23(16)2/h2*5-11H,1-4H3,(H,22,23,25);3-7H,1-2H3,(H,21,22,24)
InChIKeyBTZUEAPOJMUPMG-UHFFFAOYSA-N
MW1087.32 g/mol
LogP12.34
Rot. Bonds6

About bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one

bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 157461718) has the molecular formula C57H52F2N12O3S3 and a molecular weight of 1087.32 g/mol. Its IUPAC name is bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Namebis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID157461718
Molecular FormulaC57H52F2N12O3S3
Molecular Weight1087.32 g/mol
Exact Mass1086.34
IUPAC Namebis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1sc2c(=O)[nH]c(-c3nccn3C)nc2c1-c1ccc(F)cc1F.Cn1ccnc1-c1nc2c(-c3ccc(C(C)(C)C)cc3)csc2c(=O)[nH]1.Cn1ccnc1-c1nc2c(-c3ccc(C(C)(C)C)cc3)csc2c(=O)[nH]1
InChIInChI=1S/2C20H20N4OS.C17H12F2N4OS/c2*1-20(2,3)13-7-5-12(6-8-13)14-11-26-16-15(14)22-17(23-19(16)25)18-21-9-10-24(18)4;1-8-12(10-4-3-9(18)7-11(10)19)13-14(25-8)17(24)22-15(21-13)16-20-5-6-23(16)2/h2*5-11H,1-4H3,(H,22,23,25);3-7H,1-2H3,(H,21,22,24)
InChIKeyBTZUEAPOJMUPMG-UHFFFAOYSA-N
XLogP12.34
TPSA190.71 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.32
LogP ≤ 512.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 157461718) is bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one is Cc1sc2c(=O)[nH]c(-c3nccn3C)nc2c1-c1ccc(F)cc1F.Cn1ccnc1-c1nc2c(-c3ccc(C(C)(C)C)cc3)csc2c(=O)[nH]1.Cn1ccnc1-c1nc2c(-c3ccc(C(C)(C)C)cc3)csc2c(=O)[nH]1.
What is the InChIKey of bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BTZUEAPOJMUPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N4OS.C17H12F2N4OS/c2*1-20(2,3)13-7-5-12(6-8-13)14-11-26-16-15(14)22-17(23-19(16)25)18-21-9-10-24(18)4;1-8-12(10-4-3-9(18)7-11(10)19)13-14(25-8)17(24)22-15(21-13)16-20-5-6-23(16)2/h2*5-11H,1-4H3,(H,22,23,25);3-7H,1-2H3,(H,21,22,24).
What are the key properties of bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 1087.32 g/mol, XLogP of 12.34, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one);7-(2,4-difluorophenyl)-6-methyl-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 157461718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).