N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C19H15ClF3N3O2S — CID 1132057

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C19H15ClF3N3O2S/c1-2-26-17(28)12-5-3-4-6-14(12)25-18(26)29-10-16(27)24-15-9-11(19(21,22)23)7-8-13(15)20/h3-9H,2,10H2,1H3,(H,24,27)
InChIKeyCCICOXSOKKGTBB-UHFFFAOYSA-N
MW441.86 g/mol
LogP4.82
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 1132057) has the molecular formula C19H15ClF3N3O2S and a molecular weight of 441.86 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID1132057
Molecular FormulaC19H15ClF3N3O2S
Molecular Weight441.86 g/mol
Exact Mass441.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C19H15ClF3N3O2S/c1-2-26-17(28)12-5-3-4-6-14(12)25-18(26)29-10-16(27)24-15-9-11(19(21,22)23)7-8-13(15)20/h3-9H,2,10H2,1H3,(H,24,27)
InChIKeyCCICOXSOKKGTBB-UHFFFAOYSA-N
XLogP4.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.86
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 1132057) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide is CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is CCICOXSOKKGTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S/c1-2-26-17(28)12-5-3-4-6-14(12)25-18(26)29-10-16(27)24-15-9-11(19(21,22)23)7-8-13(15)20/h3-9H,2,10H2,1H3,(H,24,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 441.86 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1132057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).