2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid

C27H24N2O3S — CID 71740689

About 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid

2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid (PubChem CID 71740689) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid
• PubChem CID: 71740689
• Molecular Formula: C27H24N2O3S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.15
• IUPAC Name: 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid
• SMILES: O=C(O)C(Cc1ccccc1)n1c(/C=C/c2ccccc2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C27H24N2O3S/c30-26-24-20-13-7-8-14-22(20)33-25(24)28-23(16-15-18-9-3-1-4-10-18)29(26)21(27(31)32)17-19-11-5-2-6-12-19/h1-6,9-12,15-16,21H,7-8,13-14,17H2,(H,31,32)/b16-15+
• InChIKey: UPSVNLZOILUFCN-FOCLMDBBSA-N
• XLogP: 5.38
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid?

The IUPAC name of 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid (CID 71740689) is 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid?

The canonical SMILES for 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)n1c(/C=C/c2ccccc2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid?

The InChIKey is UPSVNLZOILUFCN-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H24N2O3S/c30-26-24-20-13-7-8-14-22(20)33-25(24)28-23(16-15-18-9-3-1-4-10-18)29(26)21(27(31)32)17-19-11-5-2-6-12-19/h1-6,9-12,15-16,21H,7-8,13-14,17H2,(H,31,32)/b16-15+.

What are the key properties of 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid?

2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 456.57 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 71740689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).