methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate

C26H33BrN2O6S — CID 68833534

IUPACmethyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
SMILESCCNC(=O)NC(c1cccc(-c2sc(C(=O)OC)c(OCC(=O)OCC)c2Br)c1)C1CCCCC1
InChIInChI=1S/C26H33BrN2O6S/c1-4-28-26(32)29-21(16-10-7-6-8-11-16)17-12-9-13-18(14-17)23-20(27)22(24(36-23)25(31)33-3)35-15-19(30)34-5-2/h9,12-14,16,21H,4-8,10-11,15H2,1-3H3,(H2,28,29,32)
InChIKeyMOFKHQIQGPQWPD-UHFFFAOYSA-N
MW581.53 g/mol
LogP5.85
Rot. Bonds10

About methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate

methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate (PubChem CID 68833534) has the molecular formula C26H33BrN2O6S and a molecular weight of 581.53 g/mol. Its IUPAC name is methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
PubChem CID68833534
Molecular FormulaC26H33BrN2O6S
Molecular Weight581.53 g/mol
Exact Mass580.12
IUPAC Namemethyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
SMILESCCNC(=O)NC(c1cccc(-c2sc(C(=O)OC)c(OCC(=O)OCC)c2Br)c1)C1CCCCC1
InChIInChI=1S/C26H33BrN2O6S/c1-4-28-26(32)29-21(16-10-7-6-8-11-16)17-12-9-13-18(14-17)23-20(27)22(24(36-23)25(31)33-3)35-15-19(30)34-5-2/h9,12-14,16,21H,4-8,10-11,15H2,1-3H3,(H2,28,29,32)
InChIKeyMOFKHQIQGPQWPD-UHFFFAOYSA-N
XLogP5.85
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.53
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate
CID 68833538
ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
CID 146363001
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate
CID 68837432
methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 90730742
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate
CID 68833505
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate
CID 68837710
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate
CID 68838784
methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68834627
methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68835269
methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68834879
ethyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(2-oxo-2-prop-2-enoxyethoxy)thiophene-2-carboxylate
CID 68832917
methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
CID 68547768

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate (CID 68833534) is methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate is CCNC(=O)NC(c1cccc(-c2sc(C(=O)OC)c(OCC(=O)OCC)c2Br)c1)C1CCCCC1.
What is the InChIKey of methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?
The InChIKey is MOFKHQIQGPQWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O6S/c1-4-28-26(32)29-21(16-10-7-6-8-11-16)17-12-9-13-18(14-17)23-20(27)22(24(36-23)25(31)33-3)35-15-19(30)34-5-2/h9,12-14,16,21H,4-8,10-11,15H2,1-3H3,(H2,28,29,32).
What are the key properties of methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?
methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate has a molecular weight of 581.53 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 68833534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).