methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate

C22H30N4O5S2 — CID 59763802

IUPACmethyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate
SMILESCCc1cc2c(N3CCN(C(=O)CCCCC(=O)OC)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C22H30N4O5S2/c1-4-15-13-16-20(23-22(24-21(16)33-15)32-14-19(29)31-3)26-11-9-25(10-12-26)17(27)7-5-6-8-18(28)30-2/h13H,4-12,14H2,1-3H3
InChIKeyKZWPQHJYMLLBOR-UHFFFAOYSA-N
MW494.64 g/mol
LogP2.90
Rot. Bonds10

About methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate

methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate (PubChem CID 59763802) has the molecular formula C22H30N4O5S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate
PubChem CID59763802
Molecular FormulaC22H30N4O5S2
Molecular Weight494.64 g/mol
Exact Mass494.17
IUPAC Namemethyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate
SMILESCCc1cc2c(N3CCN(C(=O)CCCCC(=O)OC)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C22H30N4O5S2/c1-4-15-13-16-20(23-22(24-21(16)33-15)32-14-19(29)31-3)26-11-9-25(10-12-26)17(27)7-5-6-8-18(28)30-2/h13H,4-12,14H2,1-3H3
InChIKeyKZWPQHJYMLLBOR-UHFFFAOYSA-N
XLogP2.90
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate?
The IUPAC name of methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate (CID 59763802) is methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate is CCc1cc2c(N3CCN(C(=O)CCCCC(=O)OC)CC3)nc(SCC(=O)OC)nc2s1.
What is the InChIKey of methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate?
The InChIKey is KZWPQHJYMLLBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S2/c1-4-15-13-16-20(23-22(24-21(16)33-15)32-14-19(29)31-3)26-11-9-25(10-12-26)17(27)7-5-6-8-18(28)30-2/h13H,4-12,14H2,1-3H3.
What are the key properties of methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate?
methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate has a molecular weight of 494.64 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 59763802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).