ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate

C24H33N3O5S — CID 59312000

IUPACethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1(CC(=O)NC(C)C)CCN(C(=O)c2c(N)sc3c(OC)cccc23)CC1
InChIInChI=1S/C24H33N3O5S/c1-5-32-19(29)14-24(13-18(28)26-15(2)3)9-11-27(12-10-24)23(30)20-16-7-6-8-17(31-4)21(16)33-22(20)25/h6-8,15H,5,9-14,25H2,1-4H3,(H,26,28)
InChIKeyPJTFEFSXJHMJHF-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.58
Rot. Bonds8

About ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate

ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate (PubChem CID 59312000) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate
PubChem CID59312000
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Nameethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1(CC(=O)NC(C)C)CCN(C(=O)c2c(N)sc3c(OC)cccc23)CC1
InChIInChI=1S/C24H33N3O5S/c1-5-32-19(29)14-24(13-18(28)26-15(2)3)9-11-27(12-10-24)23(30)20-16-7-6-8-17(31-4)21(16)33-22(20)25/h6-8,15H,5,9-14,25H2,1-4H3,(H,26,28)
InChIKeyPJTFEFSXJHMJHF-UHFFFAOYSA-N
XLogP3.58
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate (CID 59312000) is ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate is CCOC(=O)CC1(CC(=O)NC(C)C)CCN(C(=O)c2c(N)sc3c(OC)cccc23)CC1.
What is the InChIKey of ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate?
The InChIKey is PJTFEFSXJHMJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-5-32-19(29)14-24(13-18(28)26-15(2)3)9-11-27(12-10-24)23(30)20-16-7-6-8-17(31-4)21(16)33-22(20)25/h6-8,15H,5,9-14,25H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate?
ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate has a molecular weight of 475.61 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate is sourced from PubChem (CID 59312000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).