N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H15F2N3O3S — CID 51115908

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H15F2N3O3S/c1-9(10-2-5-12(6-3-10)26-17(19)20)21-15(24)11-4-7-13-14(8-11)22-18(27)23-16(13)25/h2-9,17H,1H3,(H,21,24)(H2,22,23,25,27)
InChIKeyDWTPEMULRCYNDC-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.68
Rot. Bonds5

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51115908) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51115908
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H15F2N3O3S/c1-9(10-2-5-12(6-3-10)26-17(19)20)21-15(24)11-4-7-13-14(8-11)22-18(27)23-16(13)25/h2-9,17H,1H3,(H,21,24)(H2,22,23,25,27)
InChIKeyDWTPEMULRCYNDC-UHFFFAOYSA-N
XLogP3.68
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95153025
N-[(1R)-1-(4-bromophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 7948910
4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
CID 51127070
N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 39991399
3-chloro-N-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-4-hydroxybenzamide
CID 51933816
4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide
CID 95157040
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95160496
N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]furan-3-carboxamide
CID 39991415
2-oxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-dihydrobenzimidazole-5-carboxamide
CID 174334932
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99793491

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51115908) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is DWTPEMULRCYNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c1-9(10-2-5-12(6-3-10)26-17(19)20)21-15(24)11-4-7-13-14(8-11)22-18(27)23-16(13)25/h2-9,17H,1H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 391.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51115908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).