5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid

C19H28BrNO3S — CID 71228576

IUPAC5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(CN(c2cc(Br)sc2C(=O)O)C2CCC(O)CC2)CC1
InChIInChI=1S/C19H28BrNO3S/c1-12-2-4-13(5-3-12)11-21(14-6-8-15(22)9-7-14)16-10-17(20)25-18(16)19(23)24/h10,12-15,22H,2-9,11H2,1H3,(H,23,24)
InChIKeyCTDNEIBCYJRWSV-UHFFFAOYSA-N
MW430.41 g/mol
LogP5.14
Rot. Bonds5

About 5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid

5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid (PubChem CID 71228576) has the molecular formula C19H28BrNO3S and a molecular weight of 430.41 g/mol. Its IUPAC name is 5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid
PubChem CID71228576
Molecular FormulaC19H28BrNO3S
Molecular Weight430.41 g/mol
Exact Mass429.10
IUPAC Name5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(CN(c2cc(Br)sc2C(=O)O)C2CCC(O)CC2)CC1
InChIInChI=1S/C19H28BrNO3S/c1-12-2-4-13(5-3-12)11-21(14-6-8-15(22)9-7-14)16-10-17(20)25-18(16)19(23)24/h10,12-15,22H,2-9,11H2,1H3,(H,23,24)
InChIKeyCTDNEIBCYJRWSV-UHFFFAOYSA-N
XLogP5.14
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate
CID 144519018
5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 134423977
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
CID 56837810
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid
CID 143324557
ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 90349443
2-amino-5-[cyclopropyl(cyclopropylmethyl)amino]benzoic acid
CID 64520831
ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid
CID 159114006
2-[cyclopropylmethyl-(2,5-dibromothiophen-3-yl)sulfonylamino]acetic acid
CID 43656251
1-[2-[cyclopropyl(cyclopropylmethyl)amino]phenyl]ethanone
CID 64520568
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
CID 67985999

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid (CID 71228576) is 5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid is CC1CCC(CN(c2cc(Br)sc2C(=O)O)C2CCC(O)CC2)CC1.
What is the InChIKey of 5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid?
The InChIKey is CTDNEIBCYJRWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO3S/c1-12-2-4-13(5-3-12)11-21(14-6-8-15(22)9-7-14)16-10-17(20)25-18(16)19(23)24/h10,12-15,22H,2-9,11H2,1H3,(H,23,24).
What are the key properties of 5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid?
5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 71228576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).