ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C17H22N4O4S — CID 3236381

IUPACethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCN(C(=O)OCC)CC3)c2c1C
InChIInChI=1S/C17H22N4O4S/c1-4-24-16(22)13-11(3)12-14(18-10-19-15(12)26-13)20-6-8-21(9-7-20)17(23)25-5-2/h10H,4-9H2,1-3H3
InChIKeyNFTXYWUFEVLODH-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.45
Rot. Bonds4

About ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3236381) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3236381
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nameethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCN(C(=O)OCC)CC3)c2c1C
InChIInChI=1S/C17H22N4O4S/c1-4-24-16(22)13-11(3)12-14(18-10-19-15(12)26-13)20-6-8-21(9-7-20)17(23)25-5-2/h10H,4-9H2,1-3H3
InChIKeyNFTXYWUFEVLODH-UHFFFAOYSA-N
XLogP2.45
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 3236381) is ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCN(C(=O)OCC)CC3)c2c1C.
What is the InChIKey of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NFTXYWUFEVLODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-4-24-16(22)13-11(3)12-14(18-10-19-15(12)26-13)20-6-8-21(9-7-20)17(23)25-5-2/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3236381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).