ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate

C20H19ClN4O4 — CID 118710581

IUPACethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)c4nccnc4Cl)CC3)ccc2o1
InChIInChI=1S/C20H19ClN4O4/c1-2-28-20(27)16-12-13-11-14(3-4-15(13)29-16)24-7-9-25(10-8-24)19(26)17-18(21)23-6-5-22-17/h3-6,11-12H,2,7-10H2,1H3
InChIKeyDKCXNLYWMQFGHQ-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.02
Rot. Bonds4

About ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate

ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 118710581) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
PubChem CID118710581
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Nameethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)c4nccnc4Cl)CC3)ccc2o1
InChIInChI=1S/C20H19ClN4O4/c1-2-28-20(27)16-12-13-11-14(3-4-15(13)29-16)24-7-9-25(10-8-24)19(26)17-18(21)23-6-5-22-17/h3-6,11-12H,2,7-10H2,1H3
InChIKeyDKCXNLYWMQFGHQ-UHFFFAOYSA-N
XLogP3.02
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 118710581) is ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(N3CCN(C(=O)c4nccnc4Cl)CC3)ccc2o1.
What is the InChIKey of ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The InChIKey is DKCXNLYWMQFGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-2-28-20(27)16-12-13-11-14(3-4-15(13)29-16)24-7-9-25(10-8-24)19(26)17-18(21)23-6-5-22-17/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 414.85 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118710581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).