1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione

C22H20N4O3S2 — CID 143535520

IUPAC1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESC/C=C(\C=C/Cc1nc(NN2C(=O)C=C(C)C2=O)c2c(-c3cccs3)csc2n1)OC
InChIInChI=1S/C22H20N4O3S2/c1-4-14(29-3)7-5-9-17-23-20(25-26-18(27)11-13(2)22(26)28)19-15(12-31-21(19)24-17)16-8-6-10-30-16/h4-8,10-12H,9H2,1-3H3,(H,23,24,25)/b7-5-,14-4+
InChIKeyIKABEUSPJVBPEF-HTIFBLFKSA-N
MW452.56 g/mol
LogP4.71
Rot. Bonds7

About 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione

1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 143535520) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
PubChem CID143535520
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESC/C=C(\C=C/Cc1nc(NN2C(=O)C=C(C)C2=O)c2c(-c3cccs3)csc2n1)OC
InChIInChI=1S/C22H20N4O3S2/c1-4-14(29-3)7-5-9-17-23-20(25-26-18(27)11-13(2)22(26)28)19-15(12-31-21(19)24-17)16-8-6-10-30-16/h4-8,10-12H,9H2,1-3H3,(H,23,24,25)/b7-5-,14-4+
InChIKeyIKABEUSPJVBPEF-HTIFBLFKSA-N
XLogP4.71
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione with MolForge

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Related Compounds

3-methyl-1-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24899427
1-[(2-amino-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
CID 24899431
3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 71166713
1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
CID 24899432
1-[[2-(4-fluorophenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 24898492
ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate
CID 118464677
1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride
CID 69403874
3-methyl-1-[(2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24898267
3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione
CID 15435237
4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 118464650
3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 118464684
3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69405482

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 143535520) is 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is C/C=C(\C=C/Cc1nc(NN2C(=O)C=C(C)C2=O)c2c(-c3cccs3)csc2n1)OC.
What is the InChIKey of 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is IKABEUSPJVBPEF-HTIFBLFKSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-4-14(29-3)7-5-9-17-23-20(25-26-18(27)11-13(2)22(26)28)19-15(12-31-21(19)24-17)16-8-6-10-30-16/h4-8,10-12H,9H2,1-3H3,(H,23,24,25)/b7-5-,14-4+.
What are the key properties of 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 452.56 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2Z,4E)-4-methoxyhexa-2,4-dienyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 143535520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).