N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide

C30H27N3O2S — CID 42717251

IUPACN-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)cc1)N(Cc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C30H27N3O2S/c1-3-26(32(20-22-10-5-4-6-11-22)30(35)27-14-9-19-36-27)28-31-25-13-8-7-12-24(25)29(34)33(28)23-17-15-21(2)16-18-23/h4-19,26H,3,20H2,1-2H3
InChIKeyNKYUKAQUDLKTSE-UHFFFAOYSA-N
MW493.63 g/mol
LogP6.55
Rot. Bonds7

About N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide

N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide (PubChem CID 42717251) has the molecular formula C30H27N3O2S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide
PubChem CID42717251
Molecular FormulaC30H27N3O2S
Molecular Weight493.63 g/mol
Exact Mass493.18
IUPAC NameN-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)cc1)N(Cc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C30H27N3O2S/c1-3-26(32(20-22-10-5-4-6-11-22)30(35)27-14-9-19-36-27)28-31-25-13-8-7-12-24(25)29(34)33(28)23-17-15-21(2)16-18-23/h4-19,26H,3,20H2,1-2H3
InChIKeyNKYUKAQUDLKTSE-UHFFFAOYSA-N
XLogP6.55
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42717222
N-benzyl-2-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide
CID 42717250
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 42719578
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propyl-2-thiophen-2-ylacetamide
CID 42717198
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42721218
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)benzamide
CID 42717218
N-ethyl-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]thiophene-2-carboxamide
CID 42711162
N-benzyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]naphthalene-2-carboxamide
CID 5227003
N-ethyl-2-fluoro-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42717191
N-(2-methoxyethyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42717584
N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide
CID 42719284
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 3920095

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide (CID 42717251) is N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)cc1)N(Cc1ccccc1)C(=O)c1cccs1.
What is the InChIKey of N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide?
The InChIKey is NKYUKAQUDLKTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2S/c1-3-26(32(20-22-10-5-4-6-11-22)30(35)27-14-9-19-36-27)28-31-25-13-8-7-12-24(25)29(34)33(28)23-17-15-21(2)16-18-23/h4-19,26H,3,20H2,1-2H3.
What are the key properties of N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide?
N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 42717251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).