6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C23H18N2O3S2 — CID 155558036

IUPAC6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(/C=C/C(=O)c2sc3[nH]c(=S)n(-c4ccccc4)c(=O)c3c2C)cc1
InChIInChI=1S/C23H18N2O3S2/c1-14-19-21(24-23(29)25(22(19)27)16-6-4-3-5-7-16)30-20(14)18(26)13-10-15-8-11-17(28-2)12-9-15/h3-13H,1-2H3,(H,24,29)/b13-10+
InChIKeyNNUMZBHEOUIZTP-JLHYYAGUSA-N
MW434.54 g/mol
LogP5.32
Rot. Bonds5

About 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 155558036) has the molecular formula C23H18N2O3S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID155558036
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC Name6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(/C=C/C(=O)c2sc3[nH]c(=S)n(-c4ccccc4)c(=O)c3c2C)cc1
InChIInChI=1S/C23H18N2O3S2/c1-14-19-21(24-23(29)25(22(19)27)16-6-4-3-5-7-16)30-20(14)18(26)13-10-15-8-11-17(28-2)12-9-15/h3-13H,1-2H3,(H,24,29)/b13-10+
InChIKeyNNUMZBHEOUIZTP-JLHYYAGUSA-N
XLogP5.32
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 155558036) is 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(/C=C/C(=O)c2sc3[nH]c(=S)n(-c4ccccc4)c(=O)c3c2C)cc1.
What is the InChIKey of 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NNUMZBHEOUIZTP-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H18N2O3S2/c1-14-19-21(24-23(29)25(22(19)27)16-6-4-3-5-7-16)30-20(14)18(26)13-10-15-8-11-17(28-2)12-9-15/h3-13H,1-2H3,(H,24,29)/b13-10+.
What are the key properties of 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 434.54 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155558036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).