[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H29N3O5S — CID 31131299

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3c(NC(C)=O)sc4c3CCCC4)CC2)cc1
InChIInChI=1S/C24H29N3O5S/c1-16(28)25-23-22(19-5-3-4-6-20(19)33-23)24(30)32-15-21(29)27-13-11-26(12-14-27)17-7-9-18(31-2)10-8-17/h7-10H,3-6,11-15H2,1-2H3,(H,25,28)
InChIKeyWLBNAQXVRZMQDZ-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.10
Rot. Bonds6

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 31131299) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID31131299
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3c(NC(C)=O)sc4c3CCCC4)CC2)cc1
InChIInChI=1S/C24H29N3O5S/c1-16(28)25-23-22(19-5-3-4-6-20(19)33-23)24(30)32-15-21(29)27-13-11-26(12-14-27)17-7-9-18(31-2)10-8-17/h7-10H,3-6,11-15H2,1-2H3,(H,25,28)
InChIKeyWLBNAQXVRZMQDZ-UHFFFAOYSA-N
XLogP3.10
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19654572
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940267
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18074111
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18074113
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19654409
methyl 2-[(4-phenylpiperazine-1-carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19654367
2-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8587787
ethyl 2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19711692
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
ethyl 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126120035
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 7378693

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 31131299) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1ccc(N2CCN(C(=O)COC(=O)c3c(NC(C)=O)sc4c3CCCC4)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WLBNAQXVRZMQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-16(28)25-23-22(19-5-3-4-6-20(19)33-23)24(30)32-15-21(29)27-13-11-26(12-14-27)17-7-9-18(31-2)10-8-17/h7-10H,3-6,11-15H2,1-2H3,(H,25,28).
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 31131299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).