ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate

C19H16N4O4S2 — CID 118464677

IUPACethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIInChI=1S/C19H16N4O4S2/c1-4-27-19(26)14-10(3)13-16(22-23-12(24)8-9(2)18(23)25)20-15(21-17(13)29-14)11-6-5-7-28-11/h5-8H,4H2,1-3H3,(H,20,21,22)
InChIKeyRXALXGBDKUHXIO-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.55
Rot. Bonds5

About ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118464677) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118464677
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Nameethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIInChI=1S/C19H16N4O4S2/c1-4-27-19(26)14-10(3)13-16(22-23-12(24)8-9(2)18(23)25)20-15(21-17(13)29-14)11-6-5-7-28-11/h5-8H,4H2,1-3H3,(H,20,21,22)
InChIKeyRXALXGBDKUHXIO-UHFFFAOYSA-N
XLogP3.55
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 118464684
3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide
CID 69405887
2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid
CID 91043482
1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 118464656
3-methyl-1-[(2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24898267
1-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride
CID 142690083
3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
CID 24897410
3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
CID 24897196
3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
CID 24896953
3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
CID 69406349
3-methyl-1-[[5-methyl-6-(4-pyrrolidin-3-yloxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
CID 118464674

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate (CID 118464677) is ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RXALXGBDKUHXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c1-4-27-19(26)14-10(3)13-16(22-23-12(24)8-9(2)18(23)25)20-15(21-17(13)29-14)11-6-5-7-28-11/h5-8H,4H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118464677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).