N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H15ClFN3O3S — CID 2490304

IUPACN-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H15ClFN3O3S/c22-16-10-13(23)7-8-18(16)24-19(27)12-30-21-25-17-6-2-1-5-15(17)20(28)26(21)11-14-4-3-9-29-14/h1-10H,11-12H2,(H,24,27)
InChIKeyWVJKFEHBFYJXAS-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.56
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2490304) has the molecular formula C21H15ClFN3O3S and a molecular weight of 443.89 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2490304
Molecular FormulaC21H15ClFN3O3S
Molecular Weight443.89 g/mol
Exact Mass443.05
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H15ClFN3O3S/c22-16-10-13(23)7-8-18(16)24-19(27)12-30-21-25-17-6-2-1-5-15(17)20(28)26(21)11-14-4-3-9-29-14/h1-10H,11-12H2,(H,24,27)
InChIKeyWVJKFEHBFYJXAS-UHFFFAOYSA-N
XLogP4.56
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 1162834
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1071959
N-(3,4-difluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2490289
N-(3,4-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1143671
N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510998
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 4818950
N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112776358
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 2669103
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-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
CID 4790791
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2409632
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2490048

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2490304) is N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is WVJKFEHBFYJXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3S/c22-16-10-13(23)7-8-18(16)24-19(27)12-30-21-25-17-6-2-1-5-15(17)20(28)26(21)11-14-4-3-9-29-14/h1-10H,11-12H2,(H,24,27).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 443.89 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2490304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).