ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C23H27N5O3S — CID 31257758

IUPACethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(CC(=O)Nc4ccccc4)CC3)c2c1C
InChIInChI=1S/C23H27N5O3S/c1-4-31-23(30)20-15(2)19-21(24-16(3)25-22(19)32-20)28-12-10-27(11-13-28)14-18(29)26-17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3,(H,26,29)
InChIKeyDSEYDSZNVJPHTG-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.25
Rot. Bonds6

About ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 31257758) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID31257758
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Nameethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(CC(=O)Nc4ccccc4)CC3)c2c1C
InChIInChI=1S/C23H27N5O3S/c1-4-31-23(30)20-15(2)19-21(24-16(3)25-22(19)32-20)28-12-10-27(11-13-28)14-18(29)26-17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3,(H,26,29)
InChIKeyDSEYDSZNVJPHTG-UHFFFAOYSA-N
XLogP3.25
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 27818310
ethyl 4-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46571594
ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
N-(2-chlorophenyl)-2-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 39948753
1-(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064581
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133344469
ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 17417423
methyl 4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133499670
ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 35885013
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[(2-piperidin-1-ylacetyl)amino]thiophene-2-carboxylate
CID 21383079
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-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 97029211

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 31257758) is ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCN(CC(=O)Nc4ccccc4)CC3)c2c1C.
What is the InChIKey of ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DSEYDSZNVJPHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-4-31-23(30)20-15(2)19-21(24-16(3)25-22(19)32-20)28-12-10-27(11-13-28)14-18(29)26-17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3,(H,26,29).
What are the key properties of ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 453.57 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 31257758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).