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

C22H16N4O3S2 — CID 69402903

IUPAC3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
SMILESCOc1ccc(-c2nc(NC3=C(C)C(=O)NC3=O)c3c(-c4cccs4)csc3n2)cc1
InChIInChI=1S/C22H16N4O3S2/c1-11-17(21(28)26-20(11)27)23-19-16-14(15-4-3-9-30-15)10-31-22(16)25-18(24-19)12-5-7-13(29-2)8-6-12/h3-10H,1-2H3,(H2,23,24,25,26,27,28)
InChIKeyNGFIZVIUZXFQQW-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.44
Rot. Bonds5

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

3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione (PubChem CID 69402903) has the molecular formula C22H16N4O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
PubChem CID69402903
Molecular FormulaC22H16N4O3S2
Molecular Weight448.53 g/mol
Exact Mass448.07
IUPAC Name3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
SMILESCOc1ccc(-c2nc(NC3=C(C)C(=O)NC3=O)c3c(-c4cccs4)csc3n2)cc1
InChIInChI=1S/C22H16N4O3S2/c1-11-17(21(28)26-20(11)27)23-19-16-14(15-4-3-9-30-15)10-31-22(16)25-18(24-19)12-5-7-13(29-2)8-6-12/h3-10H,1-2H3,(H2,23,24,25,26,27,28)
InChIKeyNGFIZVIUZXFQQW-UHFFFAOYSA-N
XLogP4.44
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 69403733
3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69405482
3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 69405034
3-methyl-4-[(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 69404099
[2-(4-chlorophenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]hydrazine
CID 138857572
3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69403047
1-[[2-(4-fluorophenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 24898492
3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69404535
3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 71166713
2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55320352
4-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 142690091
N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 2533977

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?
The IUPAC name of 3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione (CID 69402903) is 3-[[2-(4-methoxyphenyl)-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)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?
The canonical SMILES for 3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione is COc1ccc(-c2nc(NC3=C(C)C(=O)NC3=O)c3c(-c4cccs4)csc3n2)cc1.
What is the InChIKey of 3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?
The InChIKey is NGFIZVIUZXFQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S2/c1-11-17(21(28)26-20(11)27)23-19-16-14(15-4-3-9-30-15)10-31-22(16)25-18(24-19)12-5-7-13(29-2)8-6-12/h3-10H,1-2H3,(H2,23,24,25,26,27,28).
What are the key properties of 3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?
3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione has a molecular weight of 448.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 69402903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).