methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C22H27NO3S2 — CID 23833319

IUPACmethyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2ccc(C)cc2)sc2c1CCCCCC2
InChIInChI=1S/C22H27NO3S2/c1-15-9-11-16(12-10-15)27-14-13-19(24)23-21-20(22(25)26-2)17-7-5-3-4-6-8-18(17)28-21/h9-12H,3-8,13-14H2,1-2H3,(H,23,24)
InChIKeyPVWRXMLBUCMWGZ-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.62
Rot. Bonds6

About methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 23833319) has the molecular formula C22H27NO3S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID23833319
Molecular FormulaC22H27NO3S2
Molecular Weight417.60 g/mol
Exact Mass417.14
IUPAC Namemethyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2ccc(C)cc2)sc2c1CCCCCC2
InChIInChI=1S/C22H27NO3S2/c1-15-9-11-16(12-10-15)27-14-13-19(24)23-21-20(22(25)26-2)17-7-5-3-4-6-8-18(17)28-21/h9-12H,3-8,13-14H2,1-2H3,(H,23,24)
InChIKeyPVWRXMLBUCMWGZ-UHFFFAOYSA-N
XLogP5.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7546428
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521499
methyl 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833318
methyl 2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19220490
methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7545341
methyl 2-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23945378
methyl 6-benzyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29033936
methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19630169
methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 7521418
methyl 2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41126370
methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521635

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 23833319) is methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCSc2ccc(C)cc2)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is PVWRXMLBUCMWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S2/c1-15-9-11-16(12-10-15)27-14-13-19(24)23-21-20(22(25)26-2)17-7-5-3-4-6-8-18(17)28-21/h9-12H,3-8,13-14H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 417.60 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23833319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).