methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C19H15N3O4S2 — CID 2426721

IUPACmethyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCN3C(=O)c4ccccc4C3=O)c2c1C
InChIInChI=1S/C19H15N3O4S2/c1-9-13-15(20-10(2)21-16(13)28-14(9)19(25)26-3)27-8-22-17(23)11-6-4-5-7-12(11)18(22)24/h4-7H,8H2,1-3H3
InChIKeyDDAWCYCKLDEZLH-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.44
Rot. Bonds4

About methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2426721) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2426721
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Namemethyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCN3C(=O)c4ccccc4C3=O)c2c1C
InChIInChI=1S/C19H15N3O4S2/c1-9-13-15(20-10(2)21-16(13)28-14(9)19(25)26-3)27-8-22-17(23)11-6-4-5-7-12(11)18(22)24/h4-7H,8H2,1-3H3
InChIKeyDDAWCYCKLDEZLH-UHFFFAOYSA-N
XLogP3.44
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2403813
methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2475625
methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 98406167
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2425228
methyl 4-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2425229
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 71866361
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 17391650
2-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 1183174
2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7428081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2426721) is methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(SCN3C(=O)c4ccccc4C3=O)c2c1C.
What is the InChIKey of methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DDAWCYCKLDEZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c1-9-13-15(20-10(2)21-16(13)28-14(9)19(25)26-3)27-8-22-17(23)11-6-4-5-7-12(11)18(22)24/h4-7H,8H2,1-3H3.
What are the key properties of methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2426721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).