N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide

C29H24ClN3O2S — CID 3188320

IUPACN-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide
SMILESCCCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C29H24ClN3O2S/c1-2-5-27-32-25-14-13-23(31-28(34)26-8-4-15-36-26)17-24(25)29(35)33(27)18-19-9-11-20(12-10-19)21-6-3-7-22(30)16-21/h3-4,6-17H,2,5,18H2,1H3,(H,31,34)
InChIKeyNNIGEUZBGYETGT-UHFFFAOYSA-N
MW514.05 g/mol
LogP7.03
Rot. Bonds7

About N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide

N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide (PubChem CID 3188320) has the molecular formula C29H24ClN3O2S and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide
PubChem CID3188320
Molecular FormulaC29H24ClN3O2S
Molecular Weight514.05 g/mol
Exact Mass513.13
IUPAC NameN-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide
SMILESCCCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C29H24ClN3O2S/c1-2-5-27-32-25-14-13-23(31-28(34)26-8-4-15-36-26)17-24(25)29(35)33(27)18-19-9-11-20(12-10-19)21-6-3-7-22(30)16-21/h3-4,6-17H,2,5,18H2,1H3,(H,31,34)
InChIKeyNNIGEUZBGYETGT-UHFFFAOYSA-N
XLogP7.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea
CID 3201867
3-chloro-N-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide
CID 3188335
N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]furan-2-carboxamide
CID 3188306
3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one
CID 3188248
1-(4-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea
CID 3188343
N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide
CID 1456631
1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea
CID 3188341
ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate
CID 3201838
N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide
CID 3188187
N-[2-benzyl-4-oxo-3-[(4-phenylphenyl)methyl]quinazolin-6-yl]-3-phenylpropanamide
CID 3188285
N-[2-methyl-4-oxo-3-[(4-phenylphenyl)methyl]quinazolin-6-yl]furan-2-carboxamide
CID 1174102
N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide
CID 1174108

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide (CID 3188320) is N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide is CCCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide?
The InChIKey is NNIGEUZBGYETGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O2S/c1-2-5-27-32-25-14-13-23(31-28(34)26-8-4-15-36-26)17-24(25)29(35)33(27)18-19-9-11-20(12-10-19)21-6-3-7-22(30)16-21/h3-4,6-17H,2,5,18H2,1H3,(H,31,34).
What are the key properties of N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide?
N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 3188320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).