methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate

C27H30N2O3S — CID 90377635

IUPACmethyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccc(NC(=O)c3cc(C4CCCCC4)sc3N)cc2)cc1
InChIInChI=1S/C27H30N2O3S/c1-32-27(31)21-13-9-18(10-14-21)7-8-19-11-15-22(16-12-19)29-26(30)23-17-24(33-25(23)28)20-5-3-2-4-6-20/h9-17,20H,2-8,28H2,1H3,(H,29,30)
InChIKeyWLSAUPCJEQTWAR-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.20
Rot. Bonds7

About methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate

methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate (PubChem CID 90377635) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate
PubChem CID90377635
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Namemethyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccc(NC(=O)c3cc(C4CCCCC4)sc3N)cc2)cc1
InChIInChI=1S/C27H30N2O3S/c1-32-27(31)21-13-9-18(10-14-21)7-8-19-11-15-22(16-12-19)29-26(30)23-17-24(33-25(23)28)20-5-3-2-4-6-20/h9-17,20H,2-8,28H2,1H3,(H,29,30)
InChIKeyWLSAUPCJEQTWAR-UHFFFAOYSA-N
XLogP6.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate
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CID 67485130
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[[2-[(2-cyclohexyl-2-hydroxyethyl)amino]-2-oxoacetyl]amino]benzoate
CID 56764356
methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
CID 109056131
methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
CID 109161045
methyl 3-amino-5-cyclododecylthiophene-2-carboxylate
CID 123337713
methyl 4-[(2-amino-5-hydroxybenzoyl)amino]benzoate
CID 107074324
methyl 4-[(5-aminofuran-2-carbonyl)amino]benzoate
CID 82344340
methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
methyl 4-[(5-amino-2-fluorobenzoyl)amino]benzoate
CID 61117353

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate (CID 90377635) is methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate is COC(=O)c1ccc(CCc2ccc(NC(=O)c3cc(C4CCCCC4)sc3N)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate?
The InChIKey is WLSAUPCJEQTWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-32-27(31)21-13-9-18(10-14-21)7-8-19-11-15-22(16-12-19)29-26(30)23-17-24(33-25(23)28)20-5-3-2-4-6-20/h9-17,20H,2-8,28H2,1H3,(H,29,30).
What are the key properties of methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate?
methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate has a molecular weight of 462.62 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 90377635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).