(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide

C19H26N4O4S — CID 2638620

IUPAC(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCCOCC
InChIInChI=1S/C19H26N4O4S/c1-4-20-18(26)22-16(24)13(3)28-19-21-15-10-7-6-9-14(15)17(25)23(19)11-8-12-27-5-2/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,20,22,24,26)/t13-/m0/s1
InChIKeyVGZNSKDVSKPTAN-ZDUSSCGKSA-N
MW406.51 g/mol
LogP2.15
Rot. Bonds9

About (2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide

(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide (PubChem CID 2638620) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
PubChem CID2638620
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCCOCC
InChIInChI=1S/C19H26N4O4S/c1-4-20-18(26)22-16(24)13(3)28-19-21-15-10-7-6-9-14(15)17(25)23(19)11-8-12-27-5-2/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,20,22,24,26)/t13-/m0/s1
InChIKeyVGZNSKDVSKPTAN-ZDUSSCGKSA-N
XLogP2.15
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
(2R)-N-(ethylcarbamoyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2571317
(2R)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 2617250
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 2639363
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 2488502
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 43024010
(2S)-N-(ethylcarbamoyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2639630
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2639801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide (CID 2638620) is (2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCCOCC.
What is the InChIKey of (2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The InChIKey is VGZNSKDVSKPTAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-4-20-18(26)22-16(24)13(3)28-19-21-15-10-7-6-9-14(15)17(25)23(19)11-8-12-27-5-2/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,20,22,24,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide has a molecular weight of 406.51 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 2638620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).