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

C19H23N3O3S — CID 58181292

IUPACmethyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCc2ccc(N3CCN(C(C)=O)CC3)cn2)s1
InChIInChI=1S/C19H23N3O3S/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/h3,5,7-8,13H,4,6,9-12H2,1-2H3
InChIKeyIIEMABNXAMPVCM-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.38
Rot. Bonds5

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

methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate (PubChem CID 58181292) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate
PubChem CID58181292
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Namemethyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCc2ccc(N3CCN(C(C)=O)CC3)cn2)s1
InChIInChI=1S/C19H23N3O3S/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/h3,5,7-8,13H,4,6,9-12H2,1-2H3
InChIKeyIIEMABNXAMPVCM-UHFFFAOYSA-N
XLogP2.38
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate (CID 58181292) is methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCc2ccc(N3CCN(C(C)=O)CC3)cn2)s1.
What is the InChIKey of methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate?
The InChIKey is IIEMABNXAMPVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/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/h3,5,7-8,13H,4,6,9-12H2,1-2H3.
What are the key properties of methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate?
methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate has a molecular weight of 373.48 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 58181292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).