N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide

C24H26N4O3S — CID 42982113

IUPACN-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCOCCCn1c(SC(C)C(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C24H26N4O3S/c1-18(22(29)27(15-8-14-25)19-10-4-3-5-11-19)32-24-26-21-13-7-6-12-20(21)23(30)28(24)16-9-17-31-2/h3-7,10-13,18H,8-9,15-17H2,1-2H3
InChIKeyCVOKFNHFEZXLME-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.86
Rot. Bonds10

About N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide

N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide (PubChem CID 42982113) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
PubChem CID42982113
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCOCCCn1c(SC(C)C(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C24H26N4O3S/c1-18(22(29)27(15-8-14-25)19-10-4-3-5-11-19)32-24-26-21-13-7-6-12-20(21)23(30)28(24)16-9-17-31-2/h3-7,10-13,18H,8-9,15-17H2,1-2H3
InChIKeyCVOKFNHFEZXLME-UHFFFAOYSA-N
XLogP3.86
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
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-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 25363838
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 9329574
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317
(2R)-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 9329810
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide
CID 134037750
(2R)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 2617250
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55525509
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4819433
N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2419879
N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 51280345

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide (CID 42982113) is N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide is COCCCn1c(SC(C)C(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The InChIKey is CVOKFNHFEZXLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-18(22(29)27(15-8-14-25)19-10-4-3-5-11-19)32-24-26-21-13-7-6-12-20(21)23(30)28(24)16-9-17-31-2/h3-7,10-13,18H,8-9,15-17H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide has a molecular weight of 450.56 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 42982113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).