2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C21H27NO3S — CID 130398900

IUPAC2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOCc1cc(N(C)C)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C21H27NO3S/c1-21(2)9-8-17-16(11-21)18(20(23)24)19(26-17)15-7-6-14(22(3)4)10-13(15)12-25-5/h6-7,10H,8-9,11-12H2,1-5H3,(H,23,24)
InChIKeyFULZWBOZCRGJOK-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.84
Rot. Bonds5

About 2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398900) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398900
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOCc1cc(N(C)C)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C21H27NO3S/c1-21(2)9-8-17-16(11-21)18(20(23)24)19(26-17)15-7-6-14(22(3)4)10-13(15)12-25-5/h6-7,10H,8-9,11-12H2,1-5H3,(H,23,24)
InChIKeyFULZWBOZCRGJOK-UHFFFAOYSA-N
XLogP4.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398900) is 2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is COCc1cc(N(C)C)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is FULZWBOZCRGJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-21(2)9-8-17-16(11-21)18(20(23)24)19(26-17)15-7-6-14(22(3)4)10-13(15)12-25-5/h6-7,10H,8-9,11-12H2,1-5H3,(H,23,24).
What are the key properties of 2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 373.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).