methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate

C19H21N3O3S — CID 67266584

IUPACmethyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/c2ccc(N3CCN(C(C)=O)CC3)cn2)s1
InChIInChI=1S/C19H21N3O3S/c1-14(23)21-9-11-22(12-10-21)16-5-3-15(20-13-16)4-6-17-7-8-18(26-17)19(24)25-2/h3-8,13H,9-12H2,1-2H3/b6-4+
InChIKeyVHPXCMUHMQGURZ-GQCTYLIASA-N
MW371.46 g/mol
LogP2.77
Rot. Bonds4

About methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate

methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate (PubChem CID 67266584) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate
PubChem CID67266584
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Namemethyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/c2ccc(N3CCN(C(C)=O)CC3)cn2)s1
InChIInChI=1S/C19H21N3O3S/c1-14(23)21-9-11-22(12-10-21)16-5-3-15(20-13-16)4-6-17-7-8-18(26-17)19(24)25-2/h3-8,13H,9-12H2,1-2H3/b6-4+
InChIKeyVHPXCMUHMQGURZ-GQCTYLIASA-N
XLogP2.77
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate (CID 67266584) is methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate is COC(=O)c1ccc(/C=C/c2ccc(N3CCN(C(C)=O)CC3)cn2)s1.
What is the InChIKey of methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate?
The InChIKey is VHPXCMUHMQGURZ-GQCTYLIASA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14(23)21-9-11-22(12-10-21)16-5-3-15(20-13-16)4-6-17-7-8-18(26-17)19(24)25-2/h3-8,13H,9-12H2,1-2H3/b6-4+.
What are the key properties of methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate?
methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate is sourced from PubChem (CID 67266584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).