3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione

C23H18N4O3S2 — CID 69405482

IUPAC3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
SMILESCOc1ccc(Cc2nc(NC3=C(C)C(=O)NC3=O)c3c(-c4cccs4)csc3n2)cc1
InChIInChI=1S/C23H18N4O3S2/c1-12-19(22(29)27-21(12)28)26-20-18-15(16-4-3-9-31-16)11-32-23(18)25-17(24-20)10-13-5-7-14(30-2)8-6-13/h3-9,11H,10H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyLYISHQOEMGBMSE-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.36
Rot. Bonds6

About 3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione

3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione (PubChem CID 69405482) has the molecular formula C23H18N4O3S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
PubChem CID69405482
Molecular FormulaC23H18N4O3S2
Molecular Weight462.56 g/mol
Exact Mass462.08
IUPAC Name3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
SMILESCOc1ccc(Cc2nc(NC3=C(C)C(=O)NC3=O)c3c(-c4cccs4)csc3n2)cc1
InChIInChI=1S/C23H18N4O3S2/c1-12-19(22(29)27-21(12)28)26-20-18-15(16-4-3-9-31-16)11-32-23(18)25-17(24-20)10-13-5-7-14(30-2)8-6-13/h3-9,11H,10H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyLYISHQOEMGBMSE-UHFFFAOYSA-N
XLogP4.36
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?
The IUPAC name of 3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione (CID 69405482) is 3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?
The canonical SMILES for 3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione is COc1ccc(Cc2nc(NC3=C(C)C(=O)NC3=O)c3c(-c4cccs4)csc3n2)cc1.
What is the InChIKey of 3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?
The InChIKey is LYISHQOEMGBMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S2/c1-12-19(22(29)27-21(12)28)26-20-18-15(16-4-3-9-31-16)11-32-23(18)25-17(24-20)10-13-5-7-14(30-2)8-6-13/h3-9,11H,10H2,1-2H3,(H2,24,25,26,27,28,29).
What are the key properties of 3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?
3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione has a molecular weight of 462.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 69405482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).