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

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Related Compounds

tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
CID 67258128
tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
CID 123924655
methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
CID 178071406
methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate
CID 143525831
methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate
CID 86814445
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 4-[(5-methoxycarbonylthiophen-2-yl)carbamoylamino]piperidine-1-carboxylate
CID 25071103
methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
CID 178071138
tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate
CID 97160965
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]-[1,3]thiazolo[5,4-b]pyridine-5-carboxylate
CID 170948217
tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
CID 142482231
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992

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).