4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide

C26H29ClN4O4S — CID 22589632

IUPAC4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)cc1Cl
InChIInChI=1S/C26H29ClN4O4S/c1-17-10-11-18(14-21(17)27)29-24(33)16-36-26-30-22-8-3-2-7-20(22)25(34)31(26)12-4-9-23(32)28-15-19-6-5-13-35-19/h2-3,7-8,10-11,14,19H,4-6,9,12-13,15-16H2,1H3,(H,28,32)(H,29,33)
InChIKeySWCGZJQLSKMBBZ-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.16
Rot. Bonds10

About 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide

4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 22589632) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
PubChem CID22589632
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC Name4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)cc1Cl
InChIInChI=1S/C26H29ClN4O4S/c1-17-10-11-18(14-21(17)27)29-24(33)16-36-26-30-22-8-3-2-7-20(22)25(34)31(26)12-4-9-23(32)28-15-19-6-5-13-35-19/h2-3,7-8,10-11,14,19H,4-6,9,12-13,15-16H2,1H3,(H,28,32)(H,29,33)
InChIKeySWCGZJQLSKMBBZ-UHFFFAOYSA-N
XLogP4.16
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide with MolForge

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Related Compounds

4-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589626
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
N-(3,4-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7031260
N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 4132204
N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 4170829
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
CID 92907177
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide
CID 22589599
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (CID 22589632) is 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)cc1Cl.
What is the InChIKey of 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is SWCGZJQLSKMBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-17-10-11-18(14-21(17)27)29-24(33)16-36-26-30-22-8-3-2-7-20(22)25(34)31(26)12-4-9-23(32)28-15-19-6-5-13-35-19/h2-3,7-8,10-11,14,19H,4-6,9,12-13,15-16H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 529.06 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 22589632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).