N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C28H25ClN4O4S — CID 3333755

IUPACN-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1)NCc1ccccc1Cl
InChIInChI=1S/C28H25ClN4O4S/c29-23-7-3-1-5-20(23)17-30-25(34)18-38-28-31-24-8-4-2-6-22(24)27(36)33(28)21-11-9-19(10-12-21)26(35)32-13-15-37-16-14-32/h1-12H,13-18H2,(H,30,34)
InChIKeyRCVXTDSAAQGLHW-UHFFFAOYSA-N
MW549.05 g/mol
LogP3.92
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3333755) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3333755
Molecular FormulaC28H25ClN4O4S
Molecular Weight549.05 g/mol
Exact Mass548.13
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1)NCc1ccccc1Cl
InChIInChI=1S/C28H25ClN4O4S/c29-23-7-3-1-5-20(23)17-30-25(34)18-38-28-31-24-8-4-2-6-22(24)27(36)33(28)21-11-9-19(10-12-21)26(35)32-13-15-37-16-14-32/h1-12H,13-18H2,(H,30,34)
InChIKeyRCVXTDSAAQGLHW-UHFFFAOYSA-N
XLogP3.92
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 3479065
3-(2-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2595792
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 23854365
N-morpholin-4-yl-2-[4-oxo-3-(4-sulfamoylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 162647479
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3612919
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2595050
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2615530
2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetic acid
CID 3480779
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 23737595
N-[(2-chlorophenyl)methyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7455992
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2595053

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3333755) is N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is RCVXTDSAAQGLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O4S/c29-23-7-3-1-5-20(23)17-30-25(34)18-38-28-31-24-8-4-2-6-22(24)27(36)33(28)21-11-9-19(10-12-21)26(35)32-13-15-37-16-14-32/h1-12H,13-18H2,(H,30,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 549.05 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3333755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).