2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide

C23H20N4O3S2 — CID 27236331

IUPAC2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC(=O)NCc3cccs3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H20N4O3S2/c1-15-8-10-16(11-9-15)27-21(29)18-6-2-3-7-19(18)25-23(27)32-14-20(28)26-22(30)24-13-17-5-4-12-31-17/h2-12H,13-14H2,1H3,(H2,24,26,28,30)
InChIKeyJJVWKZWQTXYIQK-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.87
Rot. Bonds6

About 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide (PubChem CID 27236331) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
PubChem CID27236331
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC(=O)NCc3cccs3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H20N4O3S2/c1-15-8-10-16(11-9-15)27-21(29)18-6-2-3-7-19(18)25-23(27)32-14-20(28)26-22(30)24-13-17-5-4-12-31-17/h2-12H,13-14H2,1H3,(H2,24,26,28,30)
InChIKeyJJVWKZWQTXYIQK-UHFFFAOYSA-N
XLogP3.87
TPSA93.09 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 ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 41242161
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3612919
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24523629
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 5110121
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
N-(1-methoxypropan-2-ylcarbamoyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 166181920
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24522910
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 17460556
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide (CID 27236331) is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide is Cc1ccc(-n2c(SCC(=O)NC(=O)NCc3cccs3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The InChIKey is JJVWKZWQTXYIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-15-8-10-16(11-9-15)27-21(29)18-6-2-3-7-19(18)25-23(27)32-14-20(28)26-22(30)24-13-17-5-4-12-31-17/h2-12H,13-14H2,1H3,(H2,24,26,28,30).
What are the key properties of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide has a molecular weight of 464.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 27236331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).