ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate

C24H31N3O3S — CID 4102617

IUPACethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccnc2)c2c(NC(C)=O)sc3c2CCCC3)CC1
InChIInChI=1S/C24H31N3O3S/c1-3-30-24(29)17-10-13-27(14-11-17)22(18-7-6-12-25-15-18)21-19-8-4-5-9-20(19)31-23(21)26-16(2)28/h6-7,12,15,17,22H,3-5,8-11,13-14H2,1-2H3,(H,26,28)
InChIKeyWTPQRRJWDXJHDV-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.34
Rot. Bonds6

About ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate

ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate (PubChem CID 4102617) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate
PubChem CID4102617
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Nameethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccnc2)c2c(NC(C)=O)sc3c2CCCC3)CC1
InChIInChI=1S/C24H31N3O3S/c1-3-30-24(29)17-10-13-27(14-11-17)22(18-7-6-12-25-15-18)21-19-8-4-5-9-20(19)31-23(21)26-16(2)28/h6-7,12,15,17,22H,3-5,8-11,13-14H2,1-2H3,(H,26,28)
InChIKeyWTPQRRJWDXJHDV-UHFFFAOYSA-N
XLogP4.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate (CID 4102617) is ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2cccnc2)c2c(NC(C)=O)sc3c2CCCC3)CC1.
What is the InChIKey of ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate?
The InChIKey is WTPQRRJWDXJHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-30-24(29)17-10-13-27(14-11-17)22(18-7-6-12-25-15-18)21-19-8-4-5-9-20(19)31-23(21)26-16(2)28/h6-7,12,15,17,22H,3-5,8-11,13-14H2,1-2H3,(H,26,28).
What are the key properties of ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate?
ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate has a molecular weight of 441.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate is sourced from PubChem (CID 4102617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).