4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

C28H27ClN4O3S — CID 46351136

IUPAC4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cn2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H27ClN4O3S/c1-18(2)31-26(35)21-11-7-20(8-12-21)16-33-27(36)23-5-3-4-6-24(23)32-28(33)37-17-25(34)30-15-19-9-13-22(29)14-10-19/h3-14,18H,15-17H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyIGONEJRGRJNATN-UHFFFAOYSA-N
MW535.07 g/mol
LogP4.64
Rot. Bonds9

About 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 46351136) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID46351136
Molecular FormulaC28H27ClN4O3S
Molecular Weight535.07 g/mol
Exact Mass534.15
IUPAC Name4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cn2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H27ClN4O3S/c1-18(2)31-26(35)21-11-7-20(8-12-21)16-33-27(36)23-5-3-4-6-24(23)32-28(33)37-17-25(34)30-15-19-9-13-22(29)14-10-19/h3-14,18H,15-17H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyIGONEJRGRJNATN-UHFFFAOYSA-N
XLogP4.64
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
N'-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-chlorobenzohydrazide
CID 3308444
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351304
4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351129
4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351291
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351110
4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 2609124
N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 46351264

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 46351136) is 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cn2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is IGONEJRGRJNATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c1-18(2)31-26(35)21-11-7-20(8-12-21)16-33-27(36)23-5-3-4-6-24(23)32-28(33)37-17-25(34)30-15-19-9-13-22(29)14-10-19/h3-14,18H,15-17H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 535.07 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46351136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).