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

C19H26N4O4S2 — CID 59763727

IUPACmethyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N3CCN(C(=O)CCOC)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C19H26N4O4S2/c1-4-13-11-14-17(20-19(21-18(14)29-13)28-12-16(25)27-3)23-8-6-22(7-9-23)15(24)5-10-26-2/h11H,4-10,12H2,1-3H3
InChIKeyQZXBWDOZPBAGDL-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.20
Rot. Bonds8

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

methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 59763727) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID59763727
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Namemethyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N3CCN(C(=O)CCOC)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C19H26N4O4S2/c1-4-13-11-14-17(20-19(21-18(14)29-13)28-12-16(25)27-3)23-8-6-22(7-9-23)15(24)5-10-26-2/h11H,4-10,12H2,1-3H3
InChIKeyQZXBWDOZPBAGDL-UHFFFAOYSA-N
XLogP2.20
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (CID 59763727) is methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is CCc1cc2c(N3CCN(C(=O)CCOC)CC3)nc(SCC(=O)OC)nc2s1.
What is the InChIKey of methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is QZXBWDOZPBAGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-4-13-11-14-17(20-19(21-18(14)29-13)28-12-16(25)27-3)23-8-6-22(7-9-23)15(24)5-10-26-2/h11H,4-10,12H2,1-3H3.
What are the key properties of methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 438.58 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 59763727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).