N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H17F2N3O3S — CID 24611743

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3OC(F)F)ccc2c1=O
InChIInChI=1S/C19H17F2N3O3S/c1-2-24-17(26)13-8-7-11(9-14(13)23-19(24)28)16(25)22-10-12-5-3-4-6-15(12)27-18(20)21/h3-9,18H,2,10H2,1H3,(H,22,25)(H,23,28)
InChIKeyORSGBPMYMFZTEZ-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.61
Rot. Bonds6

About N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24611743) has the molecular formula C19H17F2N3O3S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID24611743
Molecular FormulaC19H17F2N3O3S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3OC(F)F)ccc2c1=O
InChIInChI=1S/C19H17F2N3O3S/c1-2-24-17(26)13-8-7-11(9-14(13)23-19(24)28)16(25)22-10-12-5-3-4-6-15(12)27-18(20)21/h3-9,18H,2,10H2,1H3,(H,22,25)(H,23,28)
InChIKeyORSGBPMYMFZTEZ-UHFFFAOYSA-N
XLogP3.61
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27534704
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27252855
N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51120102
3-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37361632
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883
N-[(2R)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032853
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575698
3-ethyl-N-(1-ethylcyclobutyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122145152
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24611743) is N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3OC(F)F)ccc2c1=O.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ORSGBPMYMFZTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S/c1-2-24-17(26)13-8-7-11(9-14(13)23-19(24)28)16(25)22-10-12-5-3-4-6-15(12)27-18(20)21/h3-9,18H,2,10H2,1H3,(H,22,25)(H,23,28).
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24611743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).