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

C22H29N3O2S — CID 130399344

IUPAC5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCc1nc(N2CCCC2)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C22H29N3O2S/c1-22(2)9-8-17-15(12-22)19(21(26)27)20(28-17)14-6-7-18(24-16(14)13-23-3)25-10-4-5-11-25/h6-7,23H,4-5,8-13H2,1-3H3,(H,26,27)
InChIKeyCZRWRNOMGUYGMN-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.34
Rot. Bonds5

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

5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399344) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399344
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCc1nc(N2CCCC2)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C22H29N3O2S/c1-22(2)9-8-17-15(12-22)19(21(26)27)20(28-17)14-6-7-18(24-16(14)13-23-3)25-10-4-5-11-25/h6-7,23H,4-5,8-13H2,1-3H3,(H,26,27)
InChIKeyCZRWRNOMGUYGMN-UHFFFAOYSA-N
XLogP4.34
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399344) is 5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNCc1nc(N2CCCC2)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is CZRWRNOMGUYGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-22(2)9-8-17-15(12-22)19(21(26)27)20(28-17)14-6-7-18(24-16(14)13-23-3)25-10-4-5-11-25/h6-7,23H,4-5,8-13H2,1-3H3,(H,26,27).
What are the key properties of 5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 399.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).