N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C20H18F2N4O3S — CID 55502477

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCNC(=O)C(NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N4O3S/c1-23-18(28)17(11-6-7-13(21)14(22)10-11)25-16(27)8-9-26-19(29)12-4-2-3-5-15(12)24-20(26)30/h2-7,10,17H,8-9H2,1H3,(H,23,28)(H,24,30)(H,25,27)
InChIKeyCHTFPFXHGDOBDU-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.33
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 55502477) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID55502477
Molecular FormulaC20H18F2N4O3S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCNC(=O)C(NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N4O3S/c1-23-18(28)17(11-6-7-13(21)14(22)10-11)25-16(27)8-9-26-19(29)12-4-2-3-5-15(12)24-20(26)30/h2-7,10,17H,8-9H2,1H3,(H,23,28)(H,24,30)(H,25,27)
InChIKeyCHTFPFXHGDOBDU-UHFFFAOYSA-N
XLogP2.33
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55501653
N-[(1R)-1-cyano-2,2-dimethylpropyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 97039092
N-(4-hydroxy-3-methylbutan-2-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 119042934
N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 124574296
2-(3,4-difluorophenyl)-N-methyl-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]acetamide
CID 55576340
2-(3,4-difluorophenyl)-N-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]acetamide
CID 55501858
N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 55478278
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 46564116
2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55502195
N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 25382705

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 55502477) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is CNC(=O)C(NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is CHTFPFXHGDOBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c1-23-18(28)17(11-6-7-13(21)14(22)10-11)25-16(27)8-9-26-19(29)12-4-2-3-5-15(12)24-20(26)30/h2-7,10,17H,8-9H2,1H3,(H,23,28)(H,24,30)(H,25,27).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 432.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 55502477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).