[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H24N2O4S — CID 8893838

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2csc3c2CC[C@H](C)C3)CC1
InChIInChI=1S/C18H24N2O4S/c1-12-3-4-14-15(11-25-16(14)9-12)18(23)24-10-17(22)20-7-5-19(6-8-20)13(2)21/h11-12H,3-10H2,1-2H3/t12-/m0/s1
InChIKeyUFYCIWOGJYAKEY-LBPRGKRZSA-N
MW364.47 g/mol
LogP1.72
Rot. Bonds3

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8893838) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8893838
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2csc3c2CC[C@H](C)C3)CC1
InChIInChI=1S/C18H24N2O4S/c1-12-3-4-14-15(11-25-16(14)9-12)18(23)24-10-17(22)20-7-5-19(6-8-20)13(2)21/h11-12H,3-10H2,1-2H3/t12-/m0/s1
InChIKeyUFYCIWOGJYAKEY-LBPRGKRZSA-N
XLogP1.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55502708
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42985303
ethyl 4-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazine-1-carboxylate
CID 78795941
(4-methylpiperidin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236486
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
(4-ethylpiperazin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236090
[2-(2-methylanilino)-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40783544
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2102818
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4882954
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43030985
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40783627

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8893838) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)N1CCN(C(=O)COC(=O)c2csc3c2CC[C@H](C)C3)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UFYCIWOGJYAKEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12-3-4-14-15(11-25-16(14)9-12)18(23)24-10-17(22)20-7-5-19(6-8-20)13(2)21/h11-12H,3-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8893838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).