N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide

C20H18ClF2N3O3S — CID 16535665

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H18ClF2N3O3S/c1-2-9-26-18(28)13-5-3-4-6-15(13)25-20(26)30-11-17(27)24-12-7-8-16(14(21)10-12)29-19(22)23/h3-8,10,19H,2,9,11H2,1H3,(H,24,27)
InChIKeyMJBWUANUPAAKHN-UHFFFAOYSA-N
MW453.90 g/mol
LogP4.79
Rot. Bonds8

About N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide (PubChem CID 16535665) has the molecular formula C20H18ClF2N3O3S and a molecular weight of 453.90 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
PubChem CID16535665
Molecular FormulaC20H18ClF2N3O3S
Molecular Weight453.90 g/mol
Exact Mass453.07
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H18ClF2N3O3S/c1-2-9-26-18(28)13-5-3-4-6-15(13)25-20(26)30-11-17(27)24-12-7-8-16(14(21)10-12)29-19(22)23/h3-8,10,19H,2,9,11H2,1H3,(H,24,27)
InChIKeyMJBWUANUPAAKHN-UHFFFAOYSA-N
XLogP4.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 4793899
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 16534790
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 16535624
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 4006012
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 27059700
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 3900360
N-(2-chloro-6-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 46925073
N-(2-ethoxyphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329894
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2-oxo-3-propylbenzimidazol-1-yl)acetamide
CID 46643858
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide (CID 16535665) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)nc2ccccc2c1=O.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is MJBWUANUPAAKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3S/c1-2-9-26-18(28)13-5-3-4-6-15(13)25-20(26)30-11-17(27)24-12-7-8-16(14(21)10-12)29-19(22)23/h3-8,10,19H,2,9,11H2,1H3,(H,24,27).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 453.90 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 16535665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).