[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid

C17H20BN3O4S — CID 142432868

IUPAC[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(B(O)O)s3)c2cc1OC
InChIInChI=1S/C17H20BN3O4S/c1-9(15-5-6-16(26-15)18(22)23)19-17-11-7-13(24-3)14(25-4)8-12(11)20-10(2)21-17/h5-9,22-23H,1-4H3,(H,19,20,21)
InChIKeyZEOSZXFREDSHAK-UHFFFAOYSA-N
MW373.24 g/mol
LogP1.87
Rot. Bonds6

About [5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid

[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid (PubChem CID 142432868) has the molecular formula C17H20BN3O4S and a molecular weight of 373.24 g/mol. Its IUPAC name is [5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid
PubChem CID142432868
Molecular FormulaC17H20BN3O4S
Molecular Weight373.24 g/mol
Exact Mass373.13
IUPAC Name[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(B(O)O)s3)c2cc1OC
InChIInChI=1S/C17H20BN3O4S/c1-9(15-5-6-16(26-15)18(22)23)19-17-11-7-13(24-3)14(25-4)8-12(11)20-10(2)21-17/h5-9,22-23H,1-4H3,(H,19,20,21)
InChIKeyZEOSZXFREDSHAK-UHFFFAOYSA-N
XLogP1.87
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2-methyl-N-[(1S)-1-(5-phenylthiophen-2-yl)ethyl]quinazolin-4-amine
CID 164824073
1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone
CID 164824050
6,7-dimethoxy-2-methyl-N-[1-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]ethyl]quinazolin-4-amine
CID 135336427
6,7-dimethoxy-N-[1-[5-(3-methoxyphenyl)thiophen-2-yl]ethyl]-2-methylquinazolin-4-amine
CID 142432726
6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
CID 142433044
6,7-dimethoxy-2-methyl-N-propan-2-ylquinazolin-4-amine
CID 177115997
1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid
CID 135336534
6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-(5-methylsulfonyl-3-pyridinyl)thiophen-2-yl]ethyl]quinazolin-4-amine
CID 164824047
N-[1-(4-bromophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336419
1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one
CID 167649718
6,7-dimethoxy-2-methyl-N-[1-[5-[2-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
CID 135336409
N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 137322661

Frequently Asked Questions

What is the IUPAC name of [5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid?
The IUPAC name of [5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid (CID 142432868) is [5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid?
The canonical SMILES for [5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid is COc1cc2nc(C)nc(NC(C)c3ccc(B(O)O)s3)c2cc1OC.
What is the InChIKey of [5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid?
The InChIKey is ZEOSZXFREDSHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN3O4S/c1-9(15-5-6-16(26-15)18(22)23)19-17-11-7-13(24-3)14(25-4)8-12(11)20-10(2)21-17/h5-9,22-23H,1-4H3,(H,19,20,21).
What are the key properties of [5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid?
[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid has a molecular weight of 373.24 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid is sourced from PubChem (CID 142432868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).