N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H19ClN4O3S — CID 2567370

IUPACN-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C23H19ClN4O3S/c1-2-31-19-12-6-5-11-18(19)28-22(30)15-8-3-4-9-16(15)27-23(28)32-14-20(29)26-17-10-7-13-25-21(17)24/h3-13H,2,14H2,1H3,(H,26,29)
InChIKeyPAHGNLOTFNOZSU-UHFFFAOYSA-N
MW466.95 g/mol
LogP4.56
Rot. Bonds7

About N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2567370) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2567370
Molecular FormulaC23H19ClN4O3S
Molecular Weight466.95 g/mol
Exact Mass466.09
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C23H19ClN4O3S/c1-2-31-19-12-6-5-11-18(19)28-22(30)15-8-3-4-9-16(15)27-23(28)32-14-20(29)26-17-10-7-13-25-21(17)24/h3-13H,2,14H2,1H3,(H,26,29)
InChIKeyPAHGNLOTFNOZSU-UHFFFAOYSA-N
XLogP4.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4827405
N-(2-chloro-3-pyridinyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4799006
2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 2486709
N-(2-chlorophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1071941
2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
CID 41152858
methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1155436
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
CID 2624480
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
CID 2595210
methyl 2-[[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2961773
N-(2-ethoxyphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329894
N-(2-ethoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4781935
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 7988603

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2567370) is N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCOc1ccccc1-n1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is PAHGNLOTFNOZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-2-31-19-12-6-5-11-18(19)28-22(30)15-8-3-4-9-16(15)27-23(28)32-14-20(29)26-17-10-7-13-25-21(17)24/h3-13H,2,14H2,1H3,(H,26,29).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 466.95 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2567370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).