N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C22H17ClF3N3O3S — CID 18579130

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C22H17ClF3N3O3S/c1-2-9-29-20(31)19-18(13-5-3-4-6-16(13)32-19)28-21(29)33-11-17(30)27-15-10-12(22(24,25)26)7-8-14(15)23/h3-8,10H,2,9,11H2,1H3,(H,27,30)
InChIKeyHGMXIYKWPKDRHD-UHFFFAOYSA-N
MW495.91 g/mol
LogP5.96
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 18579130) has the molecular formula C22H17ClF3N3O3S and a molecular weight of 495.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID18579130
Molecular FormulaC22H17ClF3N3O3S
Molecular Weight495.91 g/mol
Exact Mass495.06
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C22H17ClF3N3O3S/c1-2-9-29-20(31)19-18(13-5-3-4-6-16(13)32-19)28-21(29)33-11-17(30)27-15-10-12(22(24,25)26)7-8-14(15)23/h3-8,10H,2,9,11H2,1H3,(H,27,30)
InChIKeyHGMXIYKWPKDRHD-UHFFFAOYSA-N
XLogP5.96
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.91
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579119
N-(2-ethylphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7386279
N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2150502
2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18579147
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3177953
N-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
N-(5-chloro-2-methylphenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579087
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 18578941
N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579071
2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 46922462
2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 7386259
N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882378

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 18579130) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2c(oc3ccccc32)c1=O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is HGMXIYKWPKDRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3S/c1-2-9-29-20(31)19-18(13-5-3-4-6-16(13)32-19)28-21(29)33-11-17(30)27-15-10-12(22(24,25)26)7-8-14(15)23/h3-8,10H,2,9,11H2,1H3,(H,27,30).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 495.91 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 18579130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).