N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H15ClFN3O2S — CID 32896216

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C18H15ClFN3O2S/c1-22(9-12-13(19)4-3-5-14(12)20)16(24)10-6-7-11-15(8-10)21-18(26)23(2)17(11)25/h3-8H,9H2,1-2H3,(H,21,26)
InChIKeyQAJRVYDFBWFCOQ-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.66
Rot. Bonds3

About N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 32896216) has the molecular formula C18H15ClFN3O2S and a molecular weight of 391.86 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID32896216
Molecular FormulaC18H15ClFN3O2S
Molecular Weight391.86 g/mol
Exact Mass391.06
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C18H15ClFN3O2S/c1-22(9-12-13(19)4-3-5-14(12)20)16(24)10-6-7-11-15(8-10)21-18(26)23(2)17(11)25/h3-8H,9H2,1-2H3,(H,21,26)
InChIKeyQAJRVYDFBWFCOQ-UHFFFAOYSA-N
XLogP3.66
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134003965
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxo-1H-pyridine-4-carboxamide
CID 103763351
4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 39910131
N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134012744
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17463334
3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112821252
N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide
CID 18083832
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-pyrazol-1-ylbenzamide
CID 9171384
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27888371

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 32896216) is N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CN(Cc1c(F)cccc1Cl)C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is QAJRVYDFBWFCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2S/c1-22(9-12-13(19)4-3-5-14(12)20)16(24)10-6-7-11-15(8-10)21-18(26)23(2)17(11)25/h3-8H,9H2,1-2H3,(H,21,26).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 32896216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).