2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide

C23H20N4O3S2 — CID 16531272

IUPAC2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C23H20N4O3S2/c1-13-7-8-18(14(2)11-13)27-22(30)15-5-3-4-6-17(15)25-23(27)32-12-19(28)26-21-16(20(24)29)9-10-31-21/h3-11H,12H2,1-2H3,(H2,24,29)(H,26,28)
InChIKeyTVXBNTJNXBHTQB-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.89
Rot. Bonds6

About 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide

2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide (PubChem CID 16531272) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
PubChem CID16531272
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC Name2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C23H20N4O3S2/c1-13-7-8-18(14(2)11-13)27-22(30)15-5-3-4-6-17(15)25-23(27)32-12-19(28)26-21-16(20(24)29)9-10-31-21/h3-11H,12H2,1-2H3,(H2,24,29)(H,26,28)
InChIKeyTVXBNTJNXBHTQB-UHFFFAOYSA-N
XLogP3.89
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
2-[[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 9329687
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 52582273
N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4827405
methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7843946
N-(cyclopropylcarbamoyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41408569
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(9-ethylcarbazol-3-yl)acetamide
CID 23995497
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 41408572

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide (CID 16531272) is 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide is Cc1ccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
The InChIKey is TVXBNTJNXBHTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-13-7-8-18(14(2)11-13)27-22(30)15-5-3-4-6-17(15)25-23(27)32-12-19(28)26-21-16(20(24)29)9-10-31-21/h3-11H,12H2,1-2H3,(H2,24,29)(H,26,28).
What are the key properties of 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 16531272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).