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

C19H29NO3S — CID 130399070

IUPAC2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)C[C@H]1COCC[C@H]1c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H29NO3S/c1-19(2)7-5-15-14(9-19)16(18(21)22)17(24-15)13-6-8-23-11-12(13)10-20(3)4/h12-13H,5-11H2,1-4H3,(H,21,22)/t12-,13+/m0/s1
InChIKeyRSICZVWARJYIEU-QWHCGFSZSA-N
MW351.51 g/mol
LogP3.64
Rot. Bonds4

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

2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399070) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399070
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)C[C@H]1COCC[C@H]1c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H29NO3S/c1-19(2)7-5-15-14(9-19)16(18(21)22)17(24-15)13-6-8-23-11-12(13)10-20(3)4/h12-13H,5-11H2,1-4H3,(H,21,22)/t12-,13+/m0/s1
InChIKeyRSICZVWARJYIEU-QWHCGFSZSA-N
XLogP3.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399070) is 2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(C)C[C@H]1COCC[C@H]1c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is RSICZVWARJYIEU-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-19(2)7-5-15-14(9-19)16(18(21)22)17(24-15)13-6-8-23-11-12(13)10-20(3)4/h12-13H,5-11H2,1-4H3,(H,21,22)/t12-,13+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 351.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).