methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate

C19H23N3O2S — CID 121305259

IUPACmethyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate
SMILESCCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)OC)c1C
InChIInChI=1S/C19H23N3O2S/c1-4-15(17-13(2)16(12-25-17)18(23)24-3)14-6-10-22(11-7-14)19-20-8-5-9-21-19/h5,8-9,12H,4,6-7,10-11H2,1-3H3
InChIKeyPVBQPGPCSHCZQF-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.10
Rot. Bonds4

About methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate

methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate (PubChem CID 121305259) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate
PubChem CID121305259
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Namemethyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate
SMILESCCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)OC)c1C
InChIInChI=1S/C19H23N3O2S/c1-4-15(17-13(2)16(12-25-17)18(23)24-3)14-6-10-22(11-7-14)19-20-8-5-9-21-19/h5,8-9,12H,4,6-7,10-11H2,1-3H3
InChIKeyPVBQPGPCSHCZQF-UHFFFAOYSA-N
XLogP4.10
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate (CID 121305259) is methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate is CCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)OC)c1C.
What is the InChIKey of methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate?
The InChIKey is PVBQPGPCSHCZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-4-15(17-13(2)16(12-25-17)18(23)24-3)14-6-10-22(11-7-14)19-20-8-5-9-21-19/h5,8-9,12H,4,6-7,10-11H2,1-3H3.
What are the key properties of methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate?
methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate is sourced from PubChem (CID 121305259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).