methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate

C18H25BrN2O5S — CID 71004352

IUPACmethyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)cc1NC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrN2O5S/c1-18(2,3)26-15(22)10-5-7-11(8-6-10)20-17(24)21-12-9-13(19)27-14(12)16(23)25-4/h9-11H,5-8H2,1-4H3,(H2,20,21,24)
InChIKeyOSVSKAPTBWNMQA-UHFFFAOYSA-N
MW461.38 g/mol
LogP4.32
Rot. Bonds4

About methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate

methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 71004352) has the molecular formula C18H25BrN2O5S and a molecular weight of 461.38 g/mol. Its IUPAC name is methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate
PubChem CID71004352
Molecular FormulaC18H25BrN2O5S
Molecular Weight461.38 g/mol
Exact Mass460.07
IUPAC Namemethyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)cc1NC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrN2O5S/c1-18(2,3)26-15(22)10-5-7-11(8-6-10)20-17(24)21-12-9-13(19)27-14(12)16(23)25-4/h9-11H,5-8H2,1-4H3,(H2,20,21,24)
InChIKeyOSVSKAPTBWNMQA-UHFFFAOYSA-N
XLogP4.32
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-bromo-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 57795441
Tert-butyl 4-(3-(5-bromo-2-(methoxycarbonyl)thiophen-3-yl)ureido)piperidine-1-carboxylate
CID 67258128
Ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
CID 144519139
Methyl 3-{[(4-methylcyclohexyl)amino]carbonylamino}thiophene-2-carboxylate
CID 17349253
4-[(2-Methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122087538
Methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
CID 144519140

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate (CID 71004352) is methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate is COC(=O)c1sc(Br)cc1NC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate?
The InChIKey is OSVSKAPTBWNMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O5S/c1-18(2,3)26-15(22)10-5-7-11(8-6-10)20-17(24)21-12-9-13(19)27-14(12)16(23)25-4/h9-11H,5-8H2,1-4H3,(H2,20,21,24).
What are the key properties of methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate?
methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 461.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 71004352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).