ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C21H21N3O5S2 — CID 4795222

IUPACethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C21H21N3O5S2/c1-5-27-21(26)17-10(2)16-19(22-12(4)23-20(16)31-17)30-11(3)18(25)24-13-6-7-14-15(8-13)29-9-28-14/h6-8,11H,5,9H2,1-4H3,(H,24,25)
InChIKeyTZVIPMNCXTVVIP-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.33
Rot. Bonds6

About ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4795222) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4795222
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Nameethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C21H21N3O5S2/c1-5-27-21(26)17-10(2)16-19(22-12(4)23-20(16)31-17)30-11(3)18(25)24-13-6-7-14-15(8-13)29-9-28-14/h6-8,11H,5,9H2,1-4H3,(H,24,25)
InChIKeyTZVIPMNCXTVVIP-UHFFFAOYSA-N
XLogP4.33
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680445
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119
ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455208
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23761030
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
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454338
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454339
(2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889298
4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2088811
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2589223

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 4795222) is ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)c2c1C.
What is the InChIKey of ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is TZVIPMNCXTVVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-5-27-21(26)17-10(2)16-19(22-12(4)23-20(16)31-17)30-11(3)18(25)24-13-6-7-14-15(8-13)29-9-28-14/h6-8,11H,5,9H2,1-4H3,(H,24,25).
What are the key properties of ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4795222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).