methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

C24H36N4O3S2 — CID 59763764

IUPACmethyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C24H36N4O3S2/c1-7-17-13-18-21(25-23(26-22(18)33-17)32-15-20(30)31-6)28-10-8-27(9-11-28)19(29)12-16(2)14-24(3,4)5/h13,16H,7-12,14-15H2,1-6H3
InChIKeyBZFOOFFVGGABSK-UHFFFAOYSA-N
MW492.71 g/mol
LogP4.63
Rot. Bonds8

About methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 59763764) has the molecular formula C24H36N4O3S2 and a molecular weight of 492.71 g/mol. Its IUPAC name is methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID59763764
Molecular FormulaC24H36N4O3S2
Molecular Weight492.71 g/mol
Exact Mass492.22
IUPAC Namemethyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C24H36N4O3S2/c1-7-17-13-18-21(25-23(26-22(18)33-17)32-15-20(30)31-6)28-10-8-27(9-11-28)19(29)12-16(2)14-24(3,4)5/h13,16H,7-12,14-15H2,1-6H3
InChIKeyBZFOOFFVGGABSK-UHFFFAOYSA-N
XLogP4.63
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (CID 59763764) is methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is CCc1cc2c(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)nc(SCC(=O)OC)nc2s1.
What is the InChIKey of methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is BZFOOFFVGGABSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3S2/c1-7-17-13-18-21(25-23(26-22(18)33-17)32-15-20(30)31-6)28-10-8-27(9-11-28)19(29)12-16(2)14-24(3,4)5/h13,16H,7-12,14-15H2,1-6H3.
What are the key properties of methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 492.71 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 59763764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).