2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide

C18H21N3O3S — CID 134037750

IUPAC2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1CCCOC
InChIInChI=1S/C18H21N3O3S/c1-4-10-19-16(22)13(2)25-18-20-15-9-6-5-8-14(15)17(23)21(18)11-7-12-24-3/h1,5-6,8-9,13H,7,10-12H2,2-3H3,(H,19,22)
InChIKeyWEXAOOGMPSIGIY-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.66
Rot. Bonds8

About 2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide

2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide (PubChem CID 134037750) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide
PubChem CID134037750
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1CCCOC
InChIInChI=1S/C18H21N3O3S/c1-4-10-19-16(22)13(2)25-18-20-15-9-6-5-8-14(15)17(23)21(18)11-7-12-24-3/h1,5-6,8-9,13H,7,10-12H2,2-3H3,(H,19,22)
InChIKeyWEXAOOGMPSIGIY-UHFFFAOYSA-N
XLogP1.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
N-(2-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46624608
N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55423942
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7803396
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 2488502
(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638620
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide (CID 134037750) is 2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1CCCOC.
What is the InChIKey of 2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide?
The InChIKey is WEXAOOGMPSIGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-4-10-19-16(22)13(2)25-18-20-15-9-6-5-8-14(15)17(23)21(18)11-7-12-24-3/h1,5-6,8-9,13H,7,10-12H2,2-3H3,(H,19,22).
What are the key properties of 2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide?
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide has a molecular weight of 359.45 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 134037750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).