ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H28N4O3S — CID 651030

IUPACethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ccccn3)CC2)sc2c1CCCC2
InChIInChI=1S/C22H28N4O3S/c1-2-29-22(28)20-16-7-3-4-8-17(16)30-21(20)24-19(27)15-25-11-13-26(14-12-25)18-9-5-6-10-23-18/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H,24,27)
InChIKeyKMFZKCMSGFQIKG-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.96
Rot. Bonds6

About ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 651030) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID651030
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Nameethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ccccn3)CC2)sc2c1CCCC2
InChIInChI=1S/C22H28N4O3S/c1-2-29-22(28)20-16-7-3-4-8-17(16)30-21(20)24-19(27)15-25-11-13-26(14-12-25)18-9-5-6-10-23-18/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H,24,27)
InChIKeyKMFZKCMSGFQIKG-UHFFFAOYSA-N
XLogP2.96
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 651030) is ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccn3)CC2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KMFZKCMSGFQIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-2-29-22(28)20-16-7-3-4-8-17(16)30-21(20)24-19(27)15-25-11-13-26(14-12-25)18-9-5-6-10-23-18/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 651030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).