(3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate

C23H25NO4S — CID 71586470

IUPAC(3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(COC(=O)c2sc3ccccc3c2OC2CCC(N)CC2)c1
InChIInChI=1S/C23H25NO4S/c1-26-18-6-4-5-15(13-18)14-27-23(25)22-21(19-7-2-3-8-20(19)29-22)28-17-11-9-16(24)10-12-17/h2-8,13,16-17H,9-12,14,24H2,1H3
InChIKeyFIOXNAJXUHXNLB-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.92
Rot. Bonds6

About (3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate

(3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate (PubChem CID 71586470) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate
PubChem CID71586470
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name(3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(COC(=O)c2sc3ccccc3c2OC2CCC(N)CC2)c1
InChIInChI=1S/C23H25NO4S/c1-26-18-6-4-5-15(13-18)14-27-23(25)22-21(19-7-2-3-8-20(19)29-22)28-17-11-9-16(24)10-12-17/h2-8,13,16-17H,9-12,14,24H2,1H3
InChIKeyFIOXNAJXUHXNLB-UHFFFAOYSA-N
XLogP4.92
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate
CID 70383838
3-piperidin-4-yloxy-1-benzothiophene-2-carboxamide
CID 66757441
(3-methoxyphenyl)methyl 2-fluorobenzoate
CID 57332820
(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525224
N-(2-aminocyclohexyl)-2-(3-methoxyphenyl)-N-methylacetamide
CID 102639186
benzyl 4-methoxy-2-piperidin-4-yloxybenzoate
CID 71586561
(3-methoxyphenyl)methyl 2-amino-2-methylbutanoate
CID 79798508
(3-methoxyphenyl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18098570
2-(4-aminopiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 119907160
(3-methoxyphenyl)methyl but-2-enoate
CID 75850831
(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate
CID 78790601
[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2128174

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate (CID 71586470) is (3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate is COc1cccc(COC(=O)c2sc3ccccc3c2OC2CCC(N)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate?
The InChIKey is FIOXNAJXUHXNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-26-18-6-4-5-15(13-18)14-27-23(25)22-21(19-7-2-3-8-20(19)29-22)28-17-11-9-16(24)10-12-17/h2-8,13,16-17H,9-12,14,24H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate?
(3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 71586470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).