ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate

C21H23N3O3S2 — CID 4795220

IUPACethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SC(C)C(=O)N(C)c3ccccc3)c2c1C
InChIInChI=1S/C21H23N3O3S2/c1-6-27-21(26)17-12(2)16-18(22-14(4)23-19(16)29-17)28-13(3)20(25)24(5)15-10-8-7-9-11-15/h7-11,13H,6H2,1-5H3
InChIKeyBIGGDEYMFOTRGA-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.63
Rot. Bonds6

About ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4795220) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4795220
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Nameethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SC(C)C(=O)N(C)c3ccccc3)c2c1C
InChIInChI=1S/C21H23N3O3S2/c1-6-27-21(26)17-12(2)16-18(22-14(4)23-19(16)29-17)28-13(3)20(25)24(5)15-10-8-7-9-11-15/h7-11,13H,6H2,1-5H3
InChIKeyBIGGDEYMFOTRGA-UHFFFAOYSA-N
XLogP4.63
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate (CID 4795220) is ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(SC(C)C(=O)N(C)c3ccccc3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BIGGDEYMFOTRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-6-27-21(26)17-12(2)16-18(22-14(4)23-19(16)29-17)28-13(3)20(25)24(5)15-10-8-7-9-11-15/h7-11,13H,6H2,1-5H3.
What are the key properties of ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4795220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).