2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C27H27N3O4S — CID 16538608

IUPAC2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-17(2)18-9-11-19(12-10-18)28-25(31)16-35-27-29-22-8-6-5-7-21(22)26(32)30(27)20-13-14-23(33-3)24(15-20)34-4/h5-15,17H,16H2,1-4H3,(H,28,31)
InChIKeyAGGMYTZDNSKZCZ-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.26
Rot. Bonds8

About 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 16538608) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
PubChem CID16538608
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-17(2)18-9-11-19(12-10-18)28-25(31)16-35-27-29-22-8-6-5-7-21(22)26(32)30(27)20-13-14-23(33-3)24(15-20)34-4/h5-15,17H,16H2,1-4H3,(H,28,31)
InChIKeyAGGMYTZDNSKZCZ-UHFFFAOYSA-N
XLogP5.26
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538626
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053
N-(3-chloro-4-fluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538606
N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230
N-(3,4-dimethoxyphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532871
2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)acetamide
CID 23987441
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692
N-(3,5-dichlorophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1393055
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (CID 16538608) is 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is AGGMYTZDNSKZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-17(2)18-9-11-19(12-10-18)28-25(31)16-35-27-29-22-8-6-5-7-21(22)26(32)30(27)20-13-14-23(33-3)24(15-20)34-4/h5-15,17H,16H2,1-4H3,(H,28,31).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 489.60 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 16538608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).