N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C27H25N3O2S — CID 16531900

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C27H25N3O2S/c1-17-10-13-22(14-18(17)2)30-26(32)23-8-3-4-9-24(23)29-27(30)33-16-25(31)28-21-12-11-19-6-5-7-20(19)15-21/h3-4,8-15H,5-7,16H2,1-2H3,(H,28,31)
InChIKeyFIMAWEWJDWXZOQ-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.22
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 16531900) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID16531900
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C27H25N3O2S/c1-17-10-13-22(14-18(17)2)30-26(32)23-8-3-4-9-24(23)29-27(30)33-16-25(31)28-21-12-11-19-6-5-7-20(19)15-21/h3-4,8-15H,5-7,16H2,1-2H3,(H,28,31)
InChIKeyFIMAWEWJDWXZOQ-UHFFFAOYSA-N
XLogP5.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531360
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 16532042
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053
N-(3,4-dimethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23964945
N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531997
3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 53308422
3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide
CID 27904652
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 16531900) is N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccccc3c2=O)cc1C.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is FIMAWEWJDWXZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-17-10-13-22(14-18(17)2)30-26(32)23-8-3-4-9-24(23)29-27(30)33-16-25(31)28-21-12-11-19-6-5-7-20(19)15-21/h3-4,8-15H,5-7,16H2,1-2H3,(H,28,31).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 455.58 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16531900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).