(2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid

C28H22O2S — CID 121278715

IUPAC(2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid
SMILESC[C@](C(=O)O)(c1ccsc1)C(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H22O2S/c1-28(27(29)30,21-16-17-31-18-21)26(24-14-6-10-19-8-2-4-12-22(19)24)25-15-7-11-20-9-3-5-13-23(20)25/h2-18,26H,1H3,(H,29,30)/t28-/m0/s1
InChIKeyBDRKRDWYLOETLP-NDEPHWFRSA-N
MW422.55 g/mol
LogP7.23
Rot. Bonds5

About (2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid

(2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid (PubChem CID 121278715) has the molecular formula C28H22O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid
PubChem CID121278715
Molecular FormulaC28H22O2S
Molecular Weight422.55 g/mol
Exact Mass422.13
IUPAC Name(2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid
SMILESC[C@](C(=O)O)(c1ccsc1)C(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H22O2S/c1-28(27(29)30,21-16-17-31-18-21)26(24-14-6-10-19-8-2-4-12-22(19)24)25-15-7-11-20-9-3-5-13-23(20)25/h2-18,26H,1H3,(H,29,30)/t28-/m0/s1
InChIKeyBDRKRDWYLOETLP-NDEPHWFRSA-N
XLogP7.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid
CID 121278690
(2R)-2-(2-bromophenyl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
CID 121278721
2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
CID 121278678
N-(1-naphthalen-1-ylethyl)-2-thiophen-3-ylacetamide
CID 51151768
2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid
CID 69132969
3-naphthalen-1-ylbutanoic acid
CID 43211329
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(naphthalen-1-ylmethyl)urea
CID 111450577
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 9080532
(2R)-2-[amino(naphthalen-1-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57350241
N,N-dimethyl-3-naphthalen-1-yl-3-thiophen-3-ylpropan-1-amine
CID 141116798

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid?
The IUPAC name of (2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid (CID 121278715) is (2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid?
The canonical SMILES for (2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid is C[C@](C(=O)O)(c1ccsc1)C(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of (2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid?
The InChIKey is BDRKRDWYLOETLP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H22O2S/c1-28(27(29)30,21-16-17-31-18-21)26(24-14-6-10-19-8-2-4-12-22(19)24)25-15-7-11-20-9-3-5-13-23(20)25/h2-18,26H,1H3,(H,29,30)/t28-/m0/s1.
What are the key properties of (2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid?
(2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid has a molecular weight of 422.55 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 121278715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).