methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C24H31N3O3S2 — CID 19654572

IUPACmethyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)sc2c1CCCCCC2
InChIInChI=1S/C24H31N3O3S2/c1-29-18-11-9-17(10-12-18)26-13-15-27(16-14-26)24(31)25-22-21(23(28)30-2)19-7-5-3-4-6-8-20(19)32-22/h9-12H,3-8,13-16H2,1-2H3,(H,25,31)
InChIKeyFOOOLXVDTANWRB-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.72
Rot. Bonds4

About methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19654572) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID19654572
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC Namemethyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)sc2c1CCCCCC2
InChIInChI=1S/C24H31N3O3S2/c1-29-18-11-9-17(10-12-18)26-13-15-27(16-14-26)24(31)25-22-21(23(28)30-2)19-7-5-3-4-6-8-20(19)32-22/h9-12H,3-8,13-16H2,1-2H3,(H,25,31)
InChIKeyFOOOLXVDTANWRB-UHFFFAOYSA-N
XLogP4.72
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 2-[[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17374135
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 31131299
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-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19655112
ethyl 2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19711692
methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
CID 19654582
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183
methyl 2-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19675873
methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4824708
methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19654572) is methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is FOOOLXVDTANWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-29-18-11-9-17(10-12-18)26-13-15-27(16-14-26)24(31)25-22-21(23(28)30-2)19-7-5-3-4-6-8-20(19)32-22/h9-12H,3-8,13-16H2,1-2H3,(H,25,31).
What are the key properties of methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 473.66 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19654572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).