ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate

C29H31N3O2S — CID 170071960

IUPACethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN=C(N)N)sc2cc(-c3cccc4ccccc34)c(C3CCCCC3)cc12
InChIInChI=1S/C29H31N3O2S/c1-2-34-28(33)27-24-15-22(19-9-4-3-5-10-19)23(16-25(24)35-26(27)17-32-29(30)31)21-14-8-12-18-11-6-7-13-20(18)21/h6-8,11-16,19H,2-5,9-10,17H2,1H3,(H4,30,31,32)
InChIKeyHPHWQCNAHACPTN-UHFFFAOYSA-N
MW485.65 g/mol
LogP6.72
Rot. Bonds6

About ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate

ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate (PubChem CID 170071960) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate
PubChem CID170071960
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Nameethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN=C(N)N)sc2cc(-c3cccc4ccccc34)c(C3CCCCC3)cc12
InChIInChI=1S/C29H31N3O2S/c1-2-34-28(33)27-24-15-22(19-9-4-3-5-10-19)23(16-25(24)35-26(27)17-32-29(30)31)21-14-8-12-18-11-6-7-13-20(18)21/h6-8,11-16,19H,2-5,9-10,17H2,1H3,(H4,30,31,32)
InChIKeyHPHWQCNAHACPTN-UHFFFAOYSA-N
XLogP6.72
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate
CID 170077109
ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
CID 170076122
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
CID 170076121
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ethyl 2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 141104085
ethyl 2-cyclobutylbenzoate
CID 106942755
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
diethyl 1,2,6-trimethyl-4-naphthalen-1-yl-4H-pyridine-3,5-dicarboxylate
CID 15170358
ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate
CID 102360536

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate (CID 170071960) is ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(CN=C(N)N)sc2cc(-c3cccc4ccccc34)c(C3CCCCC3)cc12.
What is the InChIKey of ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
The InChIKey is HPHWQCNAHACPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-2-34-28(33)27-24-15-22(19-9-4-3-5-10-19)23(16-25(24)35-26(27)17-32-29(30)31)21-14-8-12-18-11-6-7-13-20(18)21/h6-8,11-16,19H,2-5,9-10,17H2,1H3,(H4,30,31,32).
What are the key properties of ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate has a molecular weight of 485.65 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 170071960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).