3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide

C27H26N4O3S — CID 27320646

IUPAC3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)N(CCC(N)=O)c3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H26N4O3S/c1-18-14-19(2)16-21(15-18)31-26(34)22-10-6-7-11-23(22)29-27(31)35-17-25(33)30(13-12-24(28)32)20-8-4-3-5-9-20/h3-11,14-16H,12-13,17H2,1-2H3,(H2,28,32)
InChIKeyQDPKWGWJJJGUIG-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.00
Rot. Bonds8

About 3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide

3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide (PubChem CID 27320646) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide
PubChem CID27320646
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)N(CCC(N)=O)c3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H26N4O3S/c1-18-14-19(2)16-21(15-18)31-26(34)22-10-6-7-11-23(22)29-27(31)35-17-25(33)30(13-12-24(28)32)20-8-4-3-5-9-20/h3-11,14-16H,12-13,17H2,1-2H3,(H2,28,32)
InChIKeyQDPKWGWJJJGUIG-UHFFFAOYSA-N
XLogP4.00
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(N-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]anilino)propanamide
CID 27191122
propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 7853599
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 23766704
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533056
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
N-ethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2423267
ethyl 2-(N-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 55321004
methyl 2-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7853603

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide?
The IUPAC name of 3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide (CID 27320646) is 3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide.
What is the SMILES notation for 3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide?
The canonical SMILES for 3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide is Cc1cc(C)cc(-n2c(SCC(=O)N(CCC(N)=O)c3ccccc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide?
The InChIKey is QDPKWGWJJJGUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-18-14-19(2)16-21(15-18)31-26(34)22-10-6-7-11-23(22)29-27(31)35-17-25(33)30(13-12-24(28)32)20-8-4-3-5-9-20/h3-11,14-16H,12-13,17H2,1-2H3,(H2,28,32).
What are the key properties of 3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide?
3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide has a molecular weight of 486.60 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide is sourced from PubChem (CID 27320646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).