5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid

C30H33BrN2O7S — CID 68834897

IUPAC5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CCNC(=O)N(c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1)C1CCCCC1
InChIInChI=1S/C30H33BrN2O7S/c1-18-26(40-17-25(34)35)28(29(36)37)41-27(18)20-7-6-10-23(16-20)33(22-8-4-3-5-9-22)30(38)32-14-13-19-15-21(31)11-12-24(19)39-2/h6-7,10-12,15-16,22H,3-5,8-9,13-14,17H2,1-2H3,(H,32,38)(H,34,35)(H,36,37)
InChIKeyWFKPFXARAFOMTO-UHFFFAOYSA-N
MW645.57 g/mol
LogP6.75
Rot. Bonds11

About 5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid

5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (PubChem CID 68834897) has the molecular formula C30H33BrN2O7S and a molecular weight of 645.57 g/mol. Its IUPAC name is 5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
PubChem CID68834897
Molecular FormulaC30H33BrN2O7S
Molecular Weight645.57 g/mol
Exact Mass644.12
IUPAC Name5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CCNC(=O)N(c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1)C1CCCCC1
InChIInChI=1S/C30H33BrN2O7S/c1-18-26(40-17-25(34)35)28(29(36)37)41-27(18)20-7-6-10-23(16-20)33(22-8-4-3-5-9-22)30(38)32-14-13-19-15-21(31)11-12-24(19)39-2/h6-7,10-12,15-16,22H,3-5,8-9,13-14,17H2,1-2H3,(H,32,38)(H,34,35)(H,36,37)
InChIKeyWFKPFXARAFOMTO-UHFFFAOYSA-N
XLogP6.75
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.57
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68838848
5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834635
3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid
CID 68834911
3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68839669
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833698
2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
CID 68833977
methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate
CID 68833538
2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid
CID 68834113
N-[2-(5-bromo-2-methoxyphenyl)ethyl]cyclopentanecarboxamide
CID 110788021
3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835480
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835633
3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (CID 68834897) is 5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is COc1ccc(Br)cc1CCNC(=O)N(c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1)C1CCCCC1.
What is the InChIKey of 5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The InChIKey is WFKPFXARAFOMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O7S/c1-18-26(40-17-25(34)35)28(29(36)37)41-27(18)20-7-6-10-23(16-20)33(22-8-4-3-5-9-22)30(38)32-14-13-19-15-21(31)11-12-24(19)39-2/h6-7,10-12,15-16,22H,3-5,8-9,13-14,17H2,1-2H3,(H,32,38)(H,34,35)(H,36,37).
What are the key properties of 5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid has a molecular weight of 645.57 g/mol, XLogP of 6.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68834897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).