2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide

C20H24ClN5O3S — CID 36610917

IUPAC2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2cc(C)nn2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H24ClN5O3S/c1-4-29-9-5-8-26-19(28)15-7-6-14(21)11-16(15)22-20(26)30-12-18(27)23-17-10-13(2)24-25(17)3/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,23,27)
InChIKeyLXIHAIDXRRTNDC-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.25
Rot. Bonds9

About 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide

2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide (PubChem CID 36610917) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
PubChem CID36610917
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC Name2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2cc(C)nn2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H24ClN5O3S/c1-4-29-9-5-8-26-19(28)15-7-6-14(21)11-16(15)22-20(26)30-12-18(27)23-17-10-13(2)24-25(17)3/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,23,27)
InChIKeyLXIHAIDXRRTNDC-UHFFFAOYSA-N
XLogP3.25
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2102986
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 3987313
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2081425
N-(5-Chloro-2-methylphenyl)-4-({2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}methyl)benzamide
CID 16022728
2-[3-(2-hydroxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 16251141
N-[2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 177647288
Ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 14743111
Ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 14743116
N-(3-chloro-4-fluorophenyl)-2-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)acetamide
CID 17025963
4-chloro-N-[2-(5-ethyl-1,4-dimethyl-6-oxopyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-fluorobenzamide
CID 156277985
2-(5-chloro-2-methylanilino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 169091176
2-(3-chloroanilino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 169091204

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide (CID 36610917) is 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide is CCOCCCn1c(SCC(=O)Nc2cc(C)nn2C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The InChIKey is LXIHAIDXRRTNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c1-4-29-9-5-8-26-19(28)15-7-6-14(21)11-16(15)22-20(26)30-12-18(27)23-17-10-13(2)24-25(17)3/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,23,27).
What are the key properties of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide?
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide has a molecular weight of 449.96 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide is sourced from PubChem (CID 36610917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).