5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde

C23H27N3O3S2 — CID 145031389

IUPAC5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde
SMILESCNc1sc2c(c1C(=O)O)CC(C)(C)CC2.O=Cc1cc2ccccc2nc1CNS
InChIInChI=1S/C12H17NO2S.C11H10N2OS/c1-12(2)5-4-8-7(6-12)9(11(14)15)10(13-3)16-8;14-7-9-5-8-3-1-2-4-10(8)13-11(9)6-12-15/h13H,4-6H2,1-3H3,(H,14,15);1-5,7,12,15H,6H2
InChIKeyRFKKXOKEPKIMDX-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.98
Rot. Bonds5

About 5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde

5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde (PubChem CID 145031389) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde.

Molecular Properties

Compound Name5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde
PubChem CID145031389
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde
SMILESCNc1sc2c(c1C(=O)O)CC(C)(C)CC2.O=Cc1cc2ccccc2nc1CNS
InChIInChI=1S/C12H17NO2S.C11H10N2OS/c1-12(2)5-4-8-7(6-12)9(11(14)15)10(13-3)16-8;14-7-9-5-8-3-1-2-4-10(8)13-11(9)6-12-15/h13H,4-6H2,1-3H3,(H,14,15);1-5,7,12,15H,6H2
InChIKeyRFKKXOKEPKIMDX-UHFFFAOYSA-N
XLogP4.98
TPSA91.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399107
5,5-dimethyl-2-[[2-methyl-6-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399327
2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403499
2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031635
2-[[5-[2-(hydrazinylmethyl)phenyl]-2-pyridinyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403757
5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399398
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399192
2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399344
5,5-dimethyl-2-[2-[(sulfanylamino)methyl]-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031848
5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398886
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde?
The IUPAC name of 5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde (CID 145031389) is 5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde.
What is the SMILES notation for 5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde?
The canonical SMILES for 5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde is CNc1sc2c(c1C(=O)O)CC(C)(C)CC2.O=Cc1cc2ccccc2nc1CNS.
What is the InChIKey of 5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde?
The InChIKey is RFKKXOKEPKIMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.C11H10N2OS/c1-12(2)5-4-8-7(6-12)9(11(14)15)10(13-3)16-8;14-7-9-5-8-3-1-2-4-10(8)13-11(9)6-12-15/h13H,4-6H2,1-3H3,(H,14,15);1-5,7,12,15H,6H2.
What are the key properties of 5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde?
5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde has a molecular weight of 457.62 g/mol, XLogP of 4.98, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde is sourced from PubChem (CID 145031389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).