ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate

C16H20N4O3S — CID 17417423

IUPACethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCNC(=O)CC3)c2c1C
InChIInChI=1S/C16H20N4O3S/c1-4-23-16(22)13-9(2)12-14(18-10(3)19-15(12)24-13)20-7-5-11(21)17-6-8-20/h4-8H2,1-3H3,(H,17,21)
InChIKeyHRGOKIAPIPEZKC-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.81
Rot. Bonds3

About ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 17417423) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID17417423
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Nameethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCNC(=O)CC3)c2c1C
InChIInChI=1S/C16H20N4O3S/c1-4-23-16(22)13-9(2)12-14(18-10(3)19-15(12)24-13)20-7-5-11(21)17-6-8-20/h4-8H2,1-3H3,(H,17,21)
InChIKeyHRGOKIAPIPEZKC-UHFFFAOYSA-N
XLogP1.81
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133344469
1-(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064581
ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 35885013
ethyl 2,5-dimethyl-4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133281416
ethyl 4-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46571594
ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 97029211
ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 31257758
ethyl 4-(2,3-dimethylthiomorpholin-4-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133309131
ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 27818310
ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133422934
4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854888

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 17417423) is ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCNC(=O)CC3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HRGOKIAPIPEZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-23-16(22)13-9(2)12-14(18-10(3)19-15(12)24-13)20-7-5-11(21)17-6-8-20/h4-8H2,1-3H3,(H,17,21).
What are the key properties of ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 17417423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).