N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H20ClN3O3S — CID 112776358

IUPACN-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-15(16-8-10-17(24)11-9-16)25-21(28)14-31-23-26-20-7-3-2-6-19(20)22(29)27(23)13-18-5-4-12-30-18/h2-12,15H,13-14H2,1H3,(H,25,28)
InChIKeyTXQNFNCPAXZAFL-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.66
Rot. Bonds7

About N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 112776358) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID112776358
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-15(16-8-10-17(24)11-9-16)25-21(28)14-31-23-26-20-7-3-2-6-19(20)22(29)27(23)13-18-5-4-12-30-18/h2-12,15H,13-14H2,1H3,(H,25,28)
InChIKeyTXQNFNCPAXZAFL-UHFFFAOYSA-N
XLogP4.66
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5211162
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 16510952
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7558522
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 60594600
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2087664
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 1162834
N-(3,4-difluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2490289
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 2669103
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(1-phenylethyl)acetamide
CID 46811148
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1071959
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
CID 4790791
N-(3,4-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1143671

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 112776358) is N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is TXQNFNCPAXZAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-15(16-8-10-17(24)11-9-16)25-21(28)14-31-23-26-20-7-3-2-6-19(20)22(29)27(23)13-18-5-4-12-30-18/h2-12,15H,13-14H2,1H3,(H,25,28).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 453.95 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 112776358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).