2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C20H23N3O2S2 — CID 130403647

IUPAC2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(N)Cc1cnc2sccc2c1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C20H23N3O2S2/c1-20(2)6-4-14-13(8-20)16(19(24)25)17(27-14)15-11(10-23(3)21)9-22-18-12(15)5-7-26-18/h5,7,9H,4,6,8,10,21H2,1-3H3,(H,24,25)
InChIKeyFQRSTGZWOSPJDU-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.54
Rot. Bonds4

About 2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403647) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403647
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(N)Cc1cnc2sccc2c1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C20H23N3O2S2/c1-20(2)6-4-14-13(8-20)16(19(24)25)17(27-14)15-11(10-23(3)21)9-22-18-12(15)5-7-26-18/h5,7,9H,4,6,8,10,21H2,1-3H3,(H,24,25)
InChIKeyFQRSTGZWOSPJDU-UHFFFAOYSA-N
XLogP4.54
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403647) is 2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(N)Cc1cnc2sccc2c1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is FQRSTGZWOSPJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-20(2)6-4-14-13(8-20)16(19(24)25)17(27-14)15-11(10-23(3)21)9-22-18-12(15)5-7-26-18/h5,7,9H,4,6,8,10,21H2,1-3H3,(H,24,25).
What are the key properties of 2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 401.56 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).