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

C21H24N4O3S — CID 3236884

IUPACethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C
InChIInChI=1S/C21H24N4O3S/c1-4-28-21(26)18-14(2)17-19(22-13-23-20(17)29-18)25-11-9-24(10-12-25)15-5-7-16(27-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3
InChIKeyCXXDZJLDICBAAF-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.51
Rot. Bonds5

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

ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3236884) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3236884
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Nameethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C
InChIInChI=1S/C21H24N4O3S/c1-4-28-21(26)18-14(2)17-19(22-13-23-20(17)29-18)25-11-9-24(10-12-25)15-5-7-16(27-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3
InChIKeyCXXDZJLDICBAAF-UHFFFAOYSA-N
XLogP3.51
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

PMID23084894C9n
CID 16725048
PMID23084894C10i
CID 57559562
5,6-Dimethyl-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1999904
Methyl 5-methyl-4-(4-methyl-1-piperazinyl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1344279
N1-[4-(trifluoromethoxy)phenyl]-4-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 2808509
Ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 6615568
3-(Ethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117432
11-(4-Methoxyphenyl)-3-(methylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117433
3-(Dimethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118815
3-(Cyclopropylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118816
N-(4-methoxyphenyl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 16667010
13-[Cyclopropyl(methyl)amino]-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16730193

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 3236884) is ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C.
What is the InChIKey of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CXXDZJLDICBAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-28-21(26)18-14(2)17-19(22-13-23-20(17)29-18)25-11-9-24(10-12-25)15-5-7-16(27-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3236884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).