2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide

C25H22ClN3O2S — CID 46925190

IUPAC2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(N(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1
InChIInChI=1S/C25H22ClN3O2S/c1-17-7-5-10-20(13-17)28(2)23(30)16-32-25-27-22-12-4-3-11-21(22)24(31)29(25)15-18-8-6-9-19(26)14-18/h3-14H,15-16H2,1-2H3
InChIKeyRPYMGFAQMQNJHJ-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.16
Rot. Bonds6

About 2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide

2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide (PubChem CID 46925190) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
PubChem CID46925190
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(N(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1
InChIInChI=1S/C25H22ClN3O2S/c1-17-7-5-10-20(13-17)28(2)23(30)16-32-25-27-22-12-4-3-11-21(22)24(31)29(25)15-18-8-6-9-19(26)14-18/h3-14H,15-16H2,1-2H3
InChIKeyRPYMGFAQMQNJHJ-UHFFFAOYSA-N
XLogP5.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 46860836
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
CID 4112665
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-(2-methylphenyl)acetamide
CID 55468227
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105
3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 46925123
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925198
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide (CID 46925190) is 2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide is Cc1cccc(N(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide?
The InChIKey is RPYMGFAQMQNJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-17-7-5-10-20(13-17)28(2)23(30)16-32-25-27-22-12-4-3-11-21(22)24(31)29(25)15-18-8-6-9-19(26)14-18/h3-14H,15-16H2,1-2H3.
What are the key properties of 2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide?
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide has a molecular weight of 463.99 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 46925190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).