methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C25H33N3O3S — CID 22200612

IUPACmethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3C)CC2)sc2c1CCCCCC2
InChIInChI=1S/C25H33N3O3S/c1-18-9-7-8-11-20(18)28-15-13-27(14-16-28)17-22(29)26-24-23(25(30)31-2)19-10-5-3-4-6-12-21(19)32-24/h7-9,11H,3-6,10,12-17H2,1-2H3,(H,26,29)
InChIKeyRRHXSMZEQFXLDK-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.26
Rot. Bonds5

About methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 22200612) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID22200612
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Namemethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3C)CC2)sc2c1CCCCCC2
InChIInChI=1S/C25H33N3O3S/c1-18-9-7-8-11-20(18)28-15-13-27(14-16-28)17-22(29)26-24-23(25(30)31-2)19-10-5-3-4-6-12-21(19)32-24/h7-9,11H,3-6,10,12-17H2,1-2H3,(H,26,29)
InChIKeyRRHXSMZEQFXLDK-UHFFFAOYSA-N
XLogP4.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685234
ethyl 2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685289
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
methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4824708
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-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197163
methyl 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19655115
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-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19655112

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 22200612) is methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3C)CC2)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is RRHXSMZEQFXLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-18-9-7-8-11-20(18)28-15-13-27(14-16-28)17-22(29)26-24-23(25(30)31-2)19-10-5-3-4-6-12-21(19)32-24/h7-9,11H,3-6,10,12-17H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 455.62 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 22200612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).