2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide

C22H24ClN3O3S — CID 43024010

IUPAC2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCCOCCCn1c(SC(C)C(=O)Nc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H24ClN3O3S/c1-3-29-13-7-12-26-21(28)18-11-10-16(23)14-19(18)25-22(26)30-15(2)20(27)24-17-8-5-4-6-9-17/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,24,27)
InChIKeyUARDFFAFCQCFJV-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.60
Rot. Bonds9

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

2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide (PubChem CID 43024010) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
PubChem CID43024010
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCCOCCCn1c(SC(C)C(=O)Nc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H24ClN3O3S/c1-3-29-13-7-12-26-21(28)18-11-10-16(23)14-19(18)25-22(26)30-15(2)20(27)24-17-8-5-4-6-9-17/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,24,27)
InChIKeyUARDFFAFCQCFJV-UHFFFAOYSA-N
XLogP4.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 46811396
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)propanamide
CID 43024016
(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638620
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
CID 46623475
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
CID 42981848
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16504994
N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55423942
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 41052877
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 46623354

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The IUPAC name of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide (CID 43024010) is 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide.
What is the SMILES notation for 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The canonical SMILES for 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide is CCOCCCn1c(SC(C)C(=O)Nc2ccccc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The InChIKey is UARDFFAFCQCFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-3-29-13-7-12-26-21(28)18-11-10-16(23)14-19(18)25-22(26)30-15(2)20(27)24-17-8-5-4-6-9-17/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,24,27).
What are the key properties of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide has a molecular weight of 445.97 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 43024010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).