methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate

C27H30N2O4S2 — CID 3191235

IUPACmethyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2sccc2C)cc1
InChIInChI=1S/C27H30N2O4S2/c1-18-14-16-35-25(18)24(26(31)28-20-7-4-3-5-8-20)29(23(30)17-22-9-6-15-34-22)21-12-10-19(11-13-21)27(32)33-2/h6,9-16,20,24H,3-5,7-8,17H2,1-2H3,(H,28,31)
InChIKeyMAQGFOYFKSYFMM-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.67
Rot. Bonds8

About methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate

methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 3191235) has the molecular formula C27H30N2O4S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID3191235
Molecular FormulaC27H30N2O4S2
Molecular Weight510.68 g/mol
Exact Mass510.16
IUPAC Namemethyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2sccc2C)cc1
InChIInChI=1S/C27H30N2O4S2/c1-18-14-16-35-25(18)24(26(31)28-20-7-4-3-5-8-20)29(23(30)17-22-9-6-15-34-22)21-12-10-19(11-13-21)27(32)33-2/h6,9-16,20,24H,3-5,7-8,17H2,1-2H3,(H,28,31)
InChIKeyMAQGFOYFKSYFMM-UHFFFAOYSA-N
XLogP5.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3202850
methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3202452
methyl 4-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3184916
methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 25309584
N-cyclohexyl-2-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-(3-methylthiophen-2-yl)acetamide
CID 652619
methyl 4-[(1R)-2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
CID 40836489
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(4-methylphenyl)acetamide
CID 3202897
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3202734
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 3191007
(2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 25309791
N-cyclopentyl-2-(4-methoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-pyridin-4-ylacetamide
CID 3202593
methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
CID 3191164

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate (CID 3191235) is methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate is COC(=O)c1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2sccc2C)cc1.
What is the InChIKey of methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is MAQGFOYFKSYFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S2/c1-18-14-16-35-25(18)24(26(31)28-20-7-4-3-5-8-20)29(23(30)17-22-9-6-15-34-22)21-12-10-19(11-13-21)27(32)33-2/h6,9-16,20,24H,3-5,7-8,17H2,1-2H3,(H,28,31).
What are the key properties of methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 510.68 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 3191235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).