N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide

C26H27BrN4O2S — CID 42719578

IUPACN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(CCN(C)C)C(=O)c1cccs1
InChIInChI=1S/C26H27BrN4O2S/c1-4-22(30(16-15-29(2)3)26(33)23-10-7-17-34-23)24-28-21-9-6-5-8-20(21)25(32)31(24)19-13-11-18(27)12-14-19/h5-14,17,22H,4,15-16H2,1-3H3
InChIKeyHLWCXEBLSIEODA-UHFFFAOYSA-N
MW539.50 g/mol
LogP5.36
Rot. Bonds8

About N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide (PubChem CID 42719578) has the molecular formula C26H27BrN4O2S and a molecular weight of 539.50 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
PubChem CID42719578
Molecular FormulaC26H27BrN4O2S
Molecular Weight539.50 g/mol
Exact Mass538.10
IUPAC NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(CCN(C)C)C(=O)c1cccs1
InChIInChI=1S/C26H27BrN4O2S/c1-4-22(30(16-15-29(2)3)26(33)23-10-7-17-34-23)24-28-21-9-6-5-8-20(21)25(32)31(24)19-13-11-18(27)12-14-19/h5-14,17,22H,4,15-16H2,1-3H3
InChIKeyHLWCXEBLSIEODA-UHFFFAOYSA-N
XLogP5.36
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 42719572
N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide
CID 42717251
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42717222
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
CID 42719576
3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 4236506
N-[2-(dimethylamino)ethyl]-3-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]butanamide
CID 42716454
N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-2-methylpropanamide
CID 42722923
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42721218
N-ethyl-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]thiophene-2-carboxamide
CID 42711162
N-[2-(dimethylamino)ethyl]-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]heptanamide
CID 42716453
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-ethylurea
CID 42719823
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide
CID 42719837

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide (CID 42719578) is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(CCN(C)C)C(=O)c1cccs1.
What is the InChIKey of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is HLWCXEBLSIEODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O2S/c1-4-22(30(16-15-29(2)3)26(33)23-10-7-17-34-23)24-28-21-9-6-5-8-20(21)25(32)31(24)19-13-11-18(27)12-14-19/h5-14,17,22H,4,15-16H2,1-3H3.
What are the key properties of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 539.50 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 42719578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).