N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine

C15H14BrN3S2 — CID 62577196

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine
SMILESBrc1csc(CNCCSc2ncnc3ccccc23)c1
InChIInChI=1S/C15H14BrN3S2/c16-11-7-12(21-9-11)8-17-5-6-20-15-13-3-1-2-4-14(13)18-10-19-15/h1-4,7,9-10,17H,5-6,8H2
InChIKeyLMRUHDSWGNTDMN-UHFFFAOYSA-N
MW380.34 g/mol
LogP4.34
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine (PubChem CID 62577196) has the molecular formula C15H14BrN3S2 and a molecular weight of 380.34 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine
PubChem CID62577196
Molecular FormulaC15H14BrN3S2
Molecular Weight380.34 g/mol
Exact Mass378.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine
SMILESBrc1csc(CNCCSc2ncnc3ccccc23)c1
InChIInChI=1S/C15H14BrN3S2/c16-11-7-12(21-9-11)8-17-5-6-20-15-13-3-1-2-4-14(13)18-10-19-15/h1-4,7,9-10,17H,5-6,8H2
InChIKeyLMRUHDSWGNTDMN-UHFFFAOYSA-N
XLogP4.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine (CID 62577196) is N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine is Brc1csc(CNCCSc2ncnc3ccccc23)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine?
The InChIKey is LMRUHDSWGNTDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S2/c16-11-7-12(21-9-11)8-17-5-6-20-15-13-3-1-2-4-14(13)18-10-19-15/h1-4,7,9-10,17H,5-6,8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine has a molecular weight of 380.34 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine is sourced from PubChem (CID 62577196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).