5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C15H18BrNO3S — CID 123792658

IUPAC5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOCn1c(Br)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C15H18BrNO3S/c1-20-8-17-10-7-11(15(18)19)21-13(10)12(14(17)16)9-5-3-2-4-6-9/h7,9H,2-6,8H2,1H3,(H,18,19)
InChIKeyNHKRFLFJUCDCKF-UHFFFAOYSA-N
MW372.28 g/mol
LogP4.82
Rot. Bonds4

About 5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 123792658) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID123792658
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOCn1c(Br)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C15H18BrNO3S/c1-20-8-17-10-7-11(15(18)19)21-13(10)12(14(17)16)9-5-3-2-4-6-9/h7,9H,2-6,8H2,1H3,(H,18,19)
InChIKeyNHKRFLFJUCDCKF-UHFFFAOYSA-N
XLogP4.82
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 123792658) is 5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is COCn1c(Br)c(C2CCCCC2)c2sc(C(=O)O)cc21.
What is the InChIKey of 5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is NHKRFLFJUCDCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-20-8-17-10-7-11(15(18)19)21-13(10)12(14(17)16)9-5-3-2-4-6-9/h7,9H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 372.28 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 123792658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).