N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H21ClN4O3S — CID 3896518

IUPACN-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C21H21ClN4O3S/c1-21(2,3)25-19(29)24-17(27)12-30-20-23-15-10-6-4-8-13(15)18(28)26(20)16-11-7-5-9-14(16)22/h4-11H,12H2,1-3H3,(H2,24,25,27,29)
InChIKeyPWPIICOOHGJYNW-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.76
Rot. Bonds4

About N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3896518) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3896518
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C21H21ClN4O3S/c1-21(2,3)25-19(29)24-17(27)12-30-20-23-15-10-6-4-8-13(15)18(28)26(20)16-11-7-5-9-14(16)22/h4-11H,12H2,1-3H3,(H2,24,25,27,29)
InChIKeyPWPIICOOHGJYNW-UHFFFAOYSA-N
XLogP3.76
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(tert-butylcarbamoyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2652620
N-(tert-butylcarbamoyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3656560
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 16538297
N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696305
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 16538331
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 4262628
N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5009537
2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 8665789
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16538288
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
CID 16532684
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2216145
N-(2,6-dichlorophenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23961826

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3896518) is N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is PWPIICOOHGJYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-21(2,3)25-19(29)24-17(27)12-30-20-23-15-10-6-4-8-13(15)18(28)26(20)16-11-7-5-9-14(16)22/h4-11H,12H2,1-3H3,(H2,24,25,27,29).
What are the key properties of N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 444.94 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3896518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).