5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C23H21ClN2OS — CID 28868538

IUPAC5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(-c3ccccc3Cl)[nH]c(=O)c2c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H21ClN2OS/c1-13-18(14-9-11-15(12-10-14)23(2,3)4)19-21(27)25-20(26-22(19)28-13)16-7-5-6-8-17(16)24/h5-12H,1-4H3,(H,25,26,27)
InChIKeyCIIGBOSVYPCLDL-UHFFFAOYSA-N
MW408.95 g/mol
LogP6.58
Rot. Bonds2

About 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868538) has the molecular formula C23H21ClN2OS and a molecular weight of 408.95 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868538
Molecular FormulaC23H21ClN2OS
Molecular Weight408.95 g/mol
Exact Mass408.11
IUPAC Name5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(-c3ccccc3Cl)[nH]c(=O)c2c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H21ClN2OS/c1-13-18(14-9-11-15(12-10-14)23(2,3)4)19-21(27)25-20(26-22(19)28-13)16-7-5-6-8-17(16)24/h5-12H,1-4H3,(H,25,26,27)
InChIKeyCIIGBOSVYPCLDL-UHFFFAOYSA-N
XLogP6.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868538) is 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(-c3ccccc3Cl)[nH]c(=O)c2c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CIIGBOSVYPCLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2OS/c1-13-18(14-9-11-15(12-10-14)23(2,3)4)19-21(27)25-20(26-22(19)28-13)16-7-5-6-8-17(16)24/h5-12H,1-4H3,(H,25,26,27).
What are the key properties of 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 408.95 g/mol, XLogP of 6.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).