methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate

C17H18N4O4S3 — CID 2808487

IUPACmethyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2ncnc3c(C)csc23)CC1
InChIInChI=1S/C17H18N4O4S3/c1-11-9-27-15-13(11)18-10-19-16(15)20-4-6-21(7-5-20)28(23,24)12-3-8-26-14(12)17(22)25-2/h3,8-10H,4-7H2,1-2H3
InChIKeyJLAXBHNILUILDB-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.36
Rot. Bonds4

About methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 2808487) has the molecular formula C17H18N4O4S3 and a molecular weight of 438.56 g/mol. Its IUPAC name is methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID2808487
Molecular FormulaC17H18N4O4S3
Molecular Weight438.56 g/mol
Exact Mass438.05
IUPAC Namemethyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2ncnc3c(C)csc23)CC1
InChIInChI=1S/C17H18N4O4S3/c1-11-9-27-15-13(11)18-10-19-16(15)20-4-6-21(7-5-20)28(23,24)12-3-8-26-14(12)17(22)25-2/h3,8-10H,4-7H2,1-2H3
InChIKeyJLAXBHNILUILDB-UHFFFAOYSA-N
XLogP2.36
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 2808487) is methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN(c2ncnc3c(C)csc23)CC1.
What is the InChIKey of methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is JLAXBHNILUILDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S3/c1-11-9-27-15-13(11)18-10-19-16(15)20-4-6-21(7-5-20)28(23,24)12-3-8-26-14(12)17(22)25-2/h3,8-10H,4-7H2,1-2H3.
What are the key properties of methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 438.56 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 2808487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).