N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H22FN5O2S — CID 112842711

IUPACN-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)cn1
InChIInChI=1S/C24H22FN5O2S/c1-3-29(4-2)21-12-10-16(14-26-21)27-22(31)15-9-11-17-19(13-15)28-24(33)30(23(17)32)20-8-6-5-7-18(20)25/h5-14H,3-4H2,1-2H3,(H,27,31)(H,28,33)
InChIKeyNYWNAFZZJFDIBN-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.68
Rot. Bonds6

About N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 112842711) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID112842711
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC NameN-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)cn1
InChIInChI=1S/C24H22FN5O2S/c1-3-29(4-2)21-12-10-16(14-26-21)27-22(31)15-9-11-17-19(13-15)28-24(33)30(23(17)32)20-8-6-5-7-18(20)25/h5-14H,3-4H2,1-2H3,(H,27,31)(H,28,33)
InChIKeyNYWNAFZZJFDIBN-UHFFFAOYSA-N
XLogP4.68
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide
CID 112841867
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
N-[6-(diethylamino)-3-pyridinyl]-4-fluoro-1H-indole-2-carboxamide
CID 55843504
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide
CID 112816290
N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112842716
3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112803543
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
CID 112842778
3-(2-fluorophenyl)-N-(naphthalen-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112816277
3-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112821750
3-(2-fluorophenyl)-4-oxo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827248
N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827582

Frequently Asked Questions

What is the IUPAC name of N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 112842711) is N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCN(CC)c1ccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)cn1.
What is the InChIKey of N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is NYWNAFZZJFDIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-3-29(4-2)21-12-10-16(14-26-21)27-22(31)15-9-11-17-19(13-15)28-24(33)30(23(17)32)20-8-6-5-7-18(20)25/h5-14H,3-4H2,1-2H3,(H,27,31)(H,28,33).
What are the key properties of N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 112842711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).