2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid

C18H22O2S — CID 139372413

IUPAC2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid
SMILESCc1cc2cc(C3CCC(C(C)C(=O)O)CC3)ccc2s1
InChIInChI=1S/C18H22O2S/c1-11-9-16-10-15(7-8-17(16)21-11)14-5-3-13(4-6-14)12(2)18(19)20/h7-10,12-14H,3-6H2,1-2H3,(H,19,20)
InChIKeyRYRPVCDPKYWEAZ-UHFFFAOYSA-N
MW302.44 g/mol
LogP5.20
Rot. Bonds3

About 2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid

2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid (PubChem CID 139372413) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid
PubChem CID139372413
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid
SMILESCc1cc2cc(C3CCC(C(C)C(=O)O)CC3)ccc2s1
InChIInChI=1S/C18H22O2S/c1-11-9-16-10-15(7-8-17(16)21-11)14-5-3-13(4-6-14)12(2)18(19)20/h7-10,12-14H,3-6H2,1-2H3,(H,19,20)
InChIKeyRYRPVCDPKYWEAZ-UHFFFAOYSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-methyl-4-pyridinyl)cyclohexyl]propanoic acid
CID 121318759
2-[4-(4-aminophenyl)cyclohexyl]propanoic acid
CID 68682139
ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate
CID 145106584
4-(2-propan-2-yl-1-benzothiophen-5-yl)piperidine
CID 164942311
ethyl 2-[4-(2-methyl-4-pyridinyl)cyclohexyl]propanoate
CID 121318744
2-methyl-2-(2-methyl-1-benzothiophen-5-yl)propanoic acid
CID 117204626
(2R)-N-(4-methylphenyl)-2-[4-(2-methyl-4-pyridinyl)cyclohexyl]propanamide
CID 162028451
2-[1-(4-phenylcyclohexyl)azetidin-3-yl]propanoic acid
CID 116684623
(2R)-2-(4-methylcyclohexyl)propanoic acid
CID 96631531
5-chloro-2-methyl-1-benzothiophene
CID 2747689
2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
CID 58909808
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclopropylpropan-1-one
CID 102826568

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid?
The IUPAC name of 2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid (CID 139372413) is 2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid.
What is the SMILES notation for 2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid?
The canonical SMILES for 2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid is Cc1cc2cc(C3CCC(C(C)C(=O)O)CC3)ccc2s1.
What is the InChIKey of 2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid?
The InChIKey is RYRPVCDPKYWEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-11-9-16-10-15(7-8-17(16)21-11)14-5-3-13(4-6-14)12(2)18(19)20/h7-10,12-14H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid?
2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid has a molecular weight of 302.44 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-1-benzothiophen-5-yl)cyclohexyl]propanoic acid is sourced from PubChem (CID 139372413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).