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

C24H24N4O4S2 — CID 59763751

IUPACmethyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc5ccoc5c4)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C24H24N4O4S2/c1-3-17-13-18-21(25-24(26-22(18)34-17)33-14-20(29)31-2)27-7-9-28(10-8-27)23(30)16-5-4-15-6-11-32-19(15)12-16/h4-6,11-13H,3,7-10,14H2,1-2H3
InChIKeyNGXZODWSQLWVLM-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.23
Rot. Bonds6

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

methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 59763751) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID59763751
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Namemethyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc5ccoc5c4)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C24H24N4O4S2/c1-3-17-13-18-21(25-24(26-22(18)34-17)33-14-20(29)31-2)27-7-9-28(10-8-27)23(30)16-5-4-15-6-11-32-19(15)12-16/h4-6,11-13H,3,7-10,14H2,1-2H3
InChIKeyNGXZODWSQLWVLM-UHFFFAOYSA-N
XLogP4.23
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 69162362
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-(quinoxaline-6-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763770
methyl 2-[6-ethyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763730
methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763737
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
2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 69161209
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-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 59763718
4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate
CID 158996481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (CID 59763751) is methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is CCc1cc2c(N3CCN(C(=O)c4ccc5ccoc5c4)CC3)nc(SCC(=O)OC)nc2s1.
What is the InChIKey of methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is NGXZODWSQLWVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-3-17-13-18-21(25-24(26-22(18)34-17)33-14-20(29)31-2)27-7-9-28(10-8-27)23(30)16-5-4-15-6-11-32-19(15)12-16/h4-6,11-13H,3,7-10,14H2,1-2H3.
What are the key properties of methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 496.61 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 59763751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).