methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

C22H22F2N4O3S2 — CID 59763737

IUPACmethyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N3CCN(C(=O)c4cc(F)ccc4F)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C22H22F2N4O3S2/c1-3-14-11-16-19(25-22(26-20(16)33-14)32-12-18(29)31-2)27-6-8-28(9-7-27)21(30)15-10-13(23)4-5-17(15)24/h4-5,10-11H,3,6-9,12H2,1-2H3
InChIKeyBFXVOXZUCUPYTK-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.76
Rot. Bonds6

About methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 59763737) has the molecular formula C22H22F2N4O3S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID59763737
Molecular FormulaC22H22F2N4O3S2
Molecular Weight492.57 g/mol
Exact Mass492.11
IUPAC Namemethyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N3CCN(C(=O)c4cc(F)ccc4F)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C22H22F2N4O3S2/c1-3-14-11-16-19(25-22(26-20(16)33-14)32-12-18(29)31-2)27-6-8-28(9-7-27)21(30)15-10-13(23)4-5-17(15)24/h4-5,10-11H,3,6-9,12H2,1-2H3
InChIKeyBFXVOXZUCUPYTK-UHFFFAOYSA-N
XLogP3.76
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate with MolForge

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Related Compounds

methyl 2-[6-ethyl-4-[4-(4-methylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763774
methyl 2-[4-[4-(4-carbamoylbenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763760
methyl 2-[6-ethyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763730
methyl 2-[6-ethyl-4-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763770
methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763751
methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763727
methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate
CID 59763802
methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763764
2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 69161209
2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 69162362
2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 59763718
1-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 39073278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (CID 59763737) is methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is CCc1cc2c(N3CCN(C(=O)c4cc(F)ccc4F)CC3)nc(SCC(=O)OC)nc2s1.
What is the InChIKey of methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is BFXVOXZUCUPYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S2/c1-3-14-11-16-19(25-22(26-20(16)33-14)32-12-18(29)31-2)27-6-8-28(9-7-27)21(30)15-10-13(23)4-5-17(15)24/h4-5,10-11H,3,6-9,12H2,1-2H3.
What are the key properties of methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 492.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 59763737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).