2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine

C17H26N2O3S — CID 145031261

IUPAC2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine
SMILESC1CCNC1.CN(C=O)c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C13H17NO3S.C4H9N/c1-13(2)5-4-9-8(6-13)10(12(16)17)11(18-9)14(3)7-15;1-2-4-5-3-1/h7H,4-6H2,1-3H3,(H,16,17);5H,1-4H2
InChIKeyAHJPCPXXLZNOMI-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.92
Rot. Bonds3

About 2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine

2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine (PubChem CID 145031261) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine.

Molecular Properties

Compound Name2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine
PubChem CID145031261
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine
SMILESC1CCNC1.CN(C=O)c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C13H17NO3S.C4H9N/c1-13(2)5-4-9-8(6-13)10(12(16)17)11(18-9)14(3)7-15;1-2-4-5-3-1/h7H,4-6H2,1-3H3,(H,16,17);5H,1-4H2
InChIKeyAHJPCPXXLZNOMI-UHFFFAOYSA-N
XLogP2.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine?
The IUPAC name of 2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine (CID 145031261) is 2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine.
What is the SMILES notation for 2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine?
The canonical SMILES for 2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine is C1CCNC1.CN(C=O)c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine?
The InChIKey is AHJPCPXXLZNOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S.C4H9N/c1-13(2)5-4-9-8(6-13)10(12(16)17)11(18-9)14(3)7-15;1-2-4-5-3-1/h7H,4-6H2,1-3H3,(H,16,17);5H,1-4H2.
What are the key properties of 2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine?
2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine has a molecular weight of 338.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;pyrrolidine is sourced from PubChem (CID 145031261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).