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

C19H26ClN3O3S — CID 46811396

IUPAC2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
SMILESCCOCCCn1c(SC(C)C(=O)NC(C)C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H26ClN3O3S/c1-5-26-10-6-9-23-18(25)15-8-7-14(20)11-16(15)22-19(23)27-13(4)17(24)21-12(2)3/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,24)
InChIKeyYHOPRUYSPLYJCO-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.48
Rot. Bonds9

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

2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide (PubChem CID 46811396) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
PubChem CID46811396
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Name2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
SMILESCCOCCCn1c(SC(C)C(=O)NC(C)C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H26ClN3O3S/c1-5-26-10-6-9-23-18(25)15-8-7-14(20)11-16(15)22-19(23)27-13(4)17(24)21-12(2)3/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,24)
InChIKeyYHOPRUYSPLYJCO-UHFFFAOYSA-N
XLogP3.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.48
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-phenylpropanamide
CID 43024010
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)propanamide
CID 43024016
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622053
(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638620
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 41052877
(2S)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 26010648
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
CID 46623475
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
CID 42981848
(2S)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 25482344
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-propan-2-ylpropanamide?
The IUPAC name of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide (CID 46811396) is 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide is CCOCCCn1c(SC(C)C(=O)NC(C)C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is YHOPRUYSPLYJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-5-26-10-6-9-23-18(25)15-8-7-14(20)11-16(15)22-19(23)27-13(4)17(24)21-12(2)3/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,24).
What are the key properties of 2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide?
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 411.96 g/mol, XLogP of 3.48, 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-propan-2-ylpropanamide is sourced from PubChem (CID 46811396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).