N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H17F2N3O3S2 — CID 16510998

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C22H17F2N3O3S2/c23-21(24)32-16-9-7-14(8-10-16)25-19(28)13-31-22-26-18-6-2-1-5-17(18)20(29)27(22)12-15-4-3-11-30-15/h1-11,21H,12-13H2,(H,25,28)
InChIKeyYTLPMEWYBNNXHN-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.08
Rot. Bonds8

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 16510998) has the molecular formula C22H17F2N3O3S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID16510998
Molecular FormulaC22H17F2N3O3S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C22H17F2N3O3S2/c23-21(24)32-16-9-7-14(8-10-16)25-19(28)13-31-22-26-18-6-2-1-5-17(18)20(29)27(22)12-15-4-3-11-30-15/h1-11,21H,12-13H2,(H,25,28)
InChIKeyYTLPMEWYBNNXHN-UHFFFAOYSA-N
XLogP5.08
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(4-methoxyphenyl)carbamoyl]acetamide
CID 16511040
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 2669103
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1071959
N-butan-2-yl-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5211162
N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2490304
N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3953758
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2490048
N-[4-[2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112776353
N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112776358

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 16510998) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is YTLPMEWYBNNXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S2/c23-21(24)32-16-9-7-14(8-10-16)25-19(28)13-31-22-26-18-6-2-1-5-17(18)20(29)27(22)12-15-4-3-11-30-15/h1-11,21H,12-13H2,(H,25,28).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 473.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16510998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).