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

C21H24N4O4S2 — CID 2528956

IUPACethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C
InChIInChI=1S/C21H24N4O4S2/c1-4-29-21(26)18-14(2)17-19(22-15(3)23-20(17)30-18)24-10-12-25(13-11-24)31(27,28)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3
InChIKeyLVRBJMJMLNYMLD-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.00
Rot. Bonds5

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

ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2528956) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2528956
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Nameethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C
InChIInChI=1S/C21H24N4O4S2/c1-4-29-21(26)18-14(2)17-19(22-15(3)23-20(17)30-18)24-10-12-25(13-11-24)31(27,28)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3
InChIKeyLVRBJMJMLNYMLD-UHFFFAOYSA-N
XLogP3.00
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2528956) is ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C.
What is the InChIKey of ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LVRBJMJMLNYMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-4-29-21(26)18-14(2)17-19(22-15(3)23-20(17)30-18)24-10-12-25(13-11-24)31(27,28)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3.
What are the key properties of ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2528956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).