2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide

C21H26ClN5O3S — CID 39066853

IUPAC2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2ccnn2C(C)C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H26ClN5O3S/c1-4-30-11-5-10-26-20(29)16-7-6-15(22)12-17(16)24-21(26)31-13-19(28)25-18-8-9-23-27(18)14(2)3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,25,28)
InChIKeyIQTSTEIODKUUGD-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.98
Rot. Bonds10

About 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide

2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide (PubChem CID 39066853) has the molecular formula C21H26ClN5O3S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
PubChem CID39066853
Molecular FormulaC21H26ClN5O3S
Molecular Weight463.99 g/mol
Exact Mass463.14
IUPAC Name2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2ccnn2C(C)C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H26ClN5O3S/c1-4-30-11-5-10-26-20(29)16-7-6-15(22)12-17(16)24-21(26)31-13-19(28)25-18-8-9-23-27(18)14(2)3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,25,28)
InChIKeyIQTSTEIODKUUGD-UHFFFAOYSA-N
XLogP3.98
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide (CID 39066853) is 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide is CCOCCCn1c(SCC(=O)Nc2ccnn2C(C)C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The InChIKey is IQTSTEIODKUUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S/c1-4-30-11-5-10-26-20(29)16-7-6-15(22)12-17(16)24-21(26)31-13-19(28)25-18-8-9-23-27(18)14(2)3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,25,28).
What are the key properties of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide has a molecular weight of 463.99 g/mol, XLogP of 3.98, 10 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-propan-2-ylpyrazol-3-yl)acetamide is sourced from PubChem (CID 39066853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).