methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H29N3O4S — CID 4824708

IUPACmethyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3cccc(OC)c3)CC2)sc2c1CCCC2
InChIInChI=1S/C23H29N3O4S/c1-29-17-7-5-6-16(14-17)26-12-10-25(11-13-26)15-20(27)24-22-21(23(28)30-2)18-8-3-4-9-19(18)31-22/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,24,27)
InChIKeyJJYSWYAYAAPVBF-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.18
Rot. Bonds6

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

methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4824708) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4824708
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Namemethyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3cccc(OC)c3)CC2)sc2c1CCCC2
InChIInChI=1S/C23H29N3O4S/c1-29-17-7-5-6-16(14-17)26-12-10-25(11-13-26)15-20(27)24-22-21(23(28)30-2)18-8-3-4-9-19(18)31-22/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,24,27)
InChIKeyJJYSWYAYAAPVBF-UHFFFAOYSA-N
XLogP3.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22195020
methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200612
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
ethyl 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199150
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid
CID 17481838
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4818667
methyl 2-[[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 37406760
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200151
propan-2-yl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22197373
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22197370
methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4824708) is methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(c3cccc(OC)c3)CC2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JJYSWYAYAAPVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-29-17-7-5-6-16(14-17)26-12-10-25(11-13-26)15-20(27)24-22-21(23(28)30-2)18-8-3-4-9-19(18)31-22/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,24,27).
What are the key properties of methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4824708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).