N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide

C28H27ClN4O4S — CID 4128968

IUPACN-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
SMILESCOc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C28H27ClN4O4S/c1-37-22-10-5-9-21(16-22)31-26(35)18-38-28-32-24-12-3-2-11-23(24)27(36)33(28)14-6-13-25(34)30-17-19-7-4-8-20(29)15-19/h2-5,7-12,15-16H,6,13-14,17-18H2,1H3,(H,30,34)(H,31,35)
InChIKeyORRUXCBVDNLABT-UHFFFAOYSA-N
MW551.07 g/mol
LogP4.89
Rot. Bonds11

About N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide

N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide (PubChem CID 4128968) has the molecular formula C28H27ClN4O4S and a molecular weight of 551.07 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
PubChem CID4128968
Molecular FormulaC28H27ClN4O4S
Molecular Weight551.07 g/mol
Exact Mass550.14
IUPAC NameN-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
SMILESCOc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C28H27ClN4O4S/c1-37-22-10-5-9-21(16-22)31-26(35)18-38-28-32-24-12-3-2-11-23(24)27(36)33(28)14-6-13-25(34)30-17-19-7-4-8-20(29)15-19/h2-5,7-12,15-16H,6,13-14,17-18H2,1H3,(H,30,34)(H,31,35)
InChIKeyORRUXCBVDNLABT-UHFFFAOYSA-N
XLogP4.89
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide with MolForge

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510470
N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323148
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 16541310
N-(3-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2639350
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
CID 4259337
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925198
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide (CID 4128968) is N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide is COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2cccc(Cl)c2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?
The InChIKey is ORRUXCBVDNLABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c1-37-22-10-5-9-21(16-22)31-26(35)18-38-28-32-24-12-3-2-11-23(24)27(36)33(28)14-6-13-25(34)30-17-19-7-4-8-20(29)15-19/h2-5,7-12,15-16H,6,13-14,17-18H2,1H3,(H,30,34)(H,31,35).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?
N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide has a molecular weight of 551.07 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 4128968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).