ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C34H33BrN4O3S2 — CID 3680126

IUPACethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)c2c(-c3ccc(Br)cc3)c3c4n(c(COc5ccccc5)nn24)CCCC3)sc2c1CCCC2
InChIInChI=1S/C34H33BrN4O3S2/c1-2-41-34(40)29-24-12-6-7-14-26(24)44-32(29)36-31(43)30-28(21-15-17-22(35)18-16-21)25-13-8-9-19-38-27(37-39(30)33(25)38)20-42-23-10-4-3-5-11-23/h3-5,10-11,15-18H,2,6-9,12-14,19-20H2,1H3,(H,36,43)
InChIKeyJIVMGOUNFLKMTP-UHFFFAOYSA-N
MW689.70 g/mol
LogP8.39
Rot. Bonds8

About ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3680126) has the molecular formula C34H33BrN4O3S2 and a molecular weight of 689.70 g/mol. Its IUPAC name is ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3680126
Molecular FormulaC34H33BrN4O3S2
Molecular Weight689.70 g/mol
Exact Mass688.12
IUPAC Nameethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)c2c(-c3ccc(Br)cc3)c3c4n(c(COc5ccccc5)nn24)CCCC3)sc2c1CCCC2
InChIInChI=1S/C34H33BrN4O3S2/c1-2-41-34(40)29-24-12-6-7-14-26(24)44-32(29)36-31(43)30-28(21-15-17-22(35)18-16-21)25-13-8-9-19-38-27(37-39(30)33(25)38)20-42-23-10-4-3-5-11-23/h3-5,10-11,15-18H,2,6-9,12-14,19-20H2,1H3,(H,36,43)
InChIKeyJIVMGOUNFLKMTP-UHFFFAOYSA-N
XLogP8.39
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.70
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

6-(4-bromophenyl)-2-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 44788694
ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413485
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19733307
ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19679257
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493
ethyl 2-(2,3-dihydroindole-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686672
ethyl 2-[[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4092067
ethyl 2-[(5-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686126
ethyl 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4956866

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3680126) is ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)c2c(-c3ccc(Br)cc3)c3c4n(c(COc5ccccc5)nn24)CCCC3)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JIVMGOUNFLKMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrN4O3S2/c1-2-41-34(40)29-24-12-6-7-14-26(24)44-32(29)36-31(43)30-28(21-15-17-22(35)18-16-21)25-13-8-9-19-38-27(37-39(30)33(25)38)20-42-23-10-4-3-5-11-23/h3-5,10-11,15-18H,2,6-9,12-14,19-20H2,1H3,(H,36,43).
What are the key properties of ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 689.70 g/mol, XLogP of 8.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3680126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).