2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C18H27NO3S — CID 130398889

IUPAC2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOC[C@@H]1CCCN1Cc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C18H27NO3S/c1-18(2)7-6-14-13(9-18)16(17(20)21)15(23-14)10-19-8-4-5-12(19)11-22-3/h12H,4-11H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeySMNXMJBRGCGFOV-LBPRGKRZSA-N
MW337.49 g/mol
LogP3.57
Rot. Bonds5

About 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398889) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398889
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOC[C@@H]1CCCN1Cc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C18H27NO3S/c1-18(2)7-6-14-13(9-18)16(17(20)21)15(23-14)10-19-8-4-5-12(19)11-22-3/h12H,4-11H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeySMNXMJBRGCGFOV-LBPRGKRZSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398889) is 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is COC[C@@H]1CCCN1Cc1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is SMNXMJBRGCGFOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2)7-6-14-13(9-18)16(17(20)21)15(23-14)10-19-8-4-5-12(19)11-22-3/h12H,4-11H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 337.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).