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

C16H22N4O4S2 — CID 24651537

IUPACethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCCN(S(C)(=O)=O)CC3)c2c1C
InChIInChI=1S/C16H22N4O4S2/c1-4-24-16(21)13-11(2)12-14(17-10-18-15(12)25-13)19-6-5-7-20(9-8-19)26(3,22)23/h10H,4-9H2,1-3H3
InChIKeyVCBIKDQGCDLCBA-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.65
Rot. Bonds4

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

ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24651537) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24651537
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC Nameethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCCN(S(C)(=O)=O)CC3)c2c1C
InChIInChI=1S/C16H22N4O4S2/c1-4-24-16(21)13-11(2)12-14(17-10-18-15(12)25-13)19-6-5-7-20(9-8-19)26(3,22)23/h10H,4-9H2,1-3H3
InChIKeyVCBIKDQGCDLCBA-UHFFFAOYSA-N
XLogP1.65
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47807330
ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 17422041
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981
ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 24508103
ethyl 4-(4-ethoxypiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133271332
ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55485333
ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 138031352
ethyl 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46443859
1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052375
ethyl 4-(4-benzoylpiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26035246
ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133363896
ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 46363780

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 24651537) is ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCCN(S(C)(=O)=O)CC3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VCBIKDQGCDLCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S2/c1-4-24-16(21)13-11(2)12-14(17-10-18-15(12)25-13)19-6-5-7-20(9-8-19)26(3,22)23/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24651537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).