2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde

C17H17F2NO4S — CID 143287620

IUPAC2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde
SMILESNc1sc2c(c1C(=O)O)CCCC2.O=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C9H11NO2S.C8H6F2O2/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8;9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,10H2,(H,11,12);1-5,8H
InChIKeyREBJWSGYXWYHMS-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.01
Rot. Bonds4

About 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde

2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde (PubChem CID 143287620) has the molecular formula C17H17F2NO4S and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde
PubChem CID143287620
Molecular FormulaC17H17F2NO4S
Molecular Weight369.39 g/mol
Exact Mass369.08
IUPAC Name2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde
SMILESNc1sc2c(c1C(=O)O)CCCC2.O=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C9H11NO2S.C8H6F2O2/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8;9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,10H2,(H,11,12);1-5,8H
InChIKeyREBJWSGYXWYHMS-UHFFFAOYSA-N
XLogP4.01
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde?
The IUPAC name of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde (CID 143287620) is 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde?
The canonical SMILES for 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde is Nc1sc2c(c1C(=O)O)CCCC2.O=Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde?
The InChIKey is REBJWSGYXWYHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S.C8H6F2O2/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8;9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,10H2,(H,11,12);1-5,8H.
What are the key properties of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde?
2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde has a molecular weight of 369.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;4-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 143287620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).