2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one

C22H21N3O3S — CID 41059209

IUPAC2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C22H21N3O3S/c1-28-12-6-11-25-21(27)16-8-3-5-10-19(16)24-22(25)29-14-20(26)17-13-23-18-9-4-2-7-15(17)18/h2-5,7-10,13,23H,6,11-12,14H2,1H3
InChIKeyGSFZVZCEOFHJIA-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.89
Rot. Bonds8

About 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one

2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 41059209) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID41059209
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C22H21N3O3S/c1-28-12-6-11-25-21(27)16-8-3-5-10-19(16)24-22(25)29-14-20(26)17-13-23-18-9-4-2-7-15(17)18/h2-5,7-10,13,23H,6,11-12,14H2,1H3
InChIKeyGSFZVZCEOFHJIA-UHFFFAOYSA-N
XLogP3.89
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.89
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-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 4041404
N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46284477
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 16512342
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
CID 112776674
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 8606369
1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
CID 7224515
3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2089345
3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 5199801
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 3876568
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 2575420
N,N-dicyclohexyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3181435

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one (CID 41059209) is 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is GSFZVZCEOFHJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-28-12-6-11-25-21(27)16-8-3-5-10-19(16)24-22(25)29-14-20(26)17-13-23-18-9-4-2-7-15(17)18/h2-5,7-10,13,23H,6,11-12,14H2,1H3.
What are the key properties of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 407.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 41059209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).