ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

C20H27N3O4S — CID 1186215

IUPACethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(CC)CC1
InChIInChI=1S/C20H27N3O4S/c1-4-22-8-10-23(11-9-22)12-17(24)21-19-18(20(25)26-5-2)15(13-28-19)16-7-6-14(3)27-16/h6-7,13H,4-5,8-12H2,1-3H3,(H,21,24)
InChIKeyYDLZGFYRUKRSDL-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.07
Rot. Bonds7

About ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (PubChem CID 1186215) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
PubChem CID1186215
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(CC)CC1
InChIInChI=1S/C20H27N3O4S/c1-4-22-8-10-23(11-9-22)12-17(24)21-19-18(20(25)26-5-2)15(13-28-19)16-7-6-14(3)27-16/h6-7,13H,4-5,8-12H2,1-3H3,(H,21,24)
InChIKeyYDLZGFYRUKRSDL-UHFFFAOYSA-N
XLogP3.07
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (CID 1186215) is ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(CC)CC1.
What is the InChIKey of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The InChIKey is YDLZGFYRUKRSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-22-8-10-23(11-9-22)12-17(24)21-19-18(20(25)26-5-2)15(13-28-19)16-7-6-14(3)27-16/h6-7,13H,4-5,8-12H2,1-3H3,(H,21,24).
What are the key properties of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 1186215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).