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

C22H27NO3S — CID 130399029

IUPAC5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CC[C@H](Oc2ccc(-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)C1
InChIInChI=1S/C22H27NO3S/c1-22(2)10-8-18-17(12-22)19(21(24)25)20(27-18)14-4-6-15(7-5-14)26-16-9-11-23(3)13-16/h4-7,16H,8-13H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyPVARCVZDDHYFSG-INIZCTEOSA-N
MW385.53 g/mol
LogP4.71
Rot. Bonds4

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

5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399029) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399029
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CC[C@H](Oc2ccc(-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)C1
InChIInChI=1S/C22H27NO3S/c1-22(2)10-8-18-17(12-22)19(21(24)25)20(27-18)14-4-6-15(7-5-14)26-16-9-11-23(3)13-16/h4-7,16H,8-13H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyPVARCVZDDHYFSG-INIZCTEOSA-N
XLogP4.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399029) is 5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN1CC[C@H](Oc2ccc(-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)C1.
What is the InChIKey of 5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is PVARCVZDDHYFSG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-22(2)10-8-18-17(12-22)19(21(24)25)20(27-18)14-4-6-15(7-5-14)26-16-9-11-23(3)13-16/h4-7,16H,8-13H2,1-3H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 385.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).