5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile

C16H18ClN3O2S — CID 112775432

IUPAC5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
SMILESCOCCn1c(SCCCCC#N)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C16H18ClN3O2S/c1-22-9-8-20-15(21)13-6-5-12(17)11-14(13)19-16(20)23-10-4-2-3-7-18/h5-6,11H,2-4,8-10H2,1H3
InChIKeyLDFVELIXAAGLNB-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.48
Rot. Bonds8

About 5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile

5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile (PubChem CID 112775432) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile.

Molecular Properties

Compound Name5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
PubChem CID112775432
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
SMILESCOCCn1c(SCCCCC#N)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C16H18ClN3O2S/c1-22-9-8-20-15(21)13-6-5-12(17)11-14(13)19-16(20)23-10-4-2-3-7-18/h5-6,11H,2-4,8-10H2,1H3
InChIKeyLDFVELIXAAGLNB-UHFFFAOYSA-N
XLogP3.48
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile
CID 112777897
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 8833695
7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 2611223
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464
7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 16504946
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
6-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479682
4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile
CID 7804647
4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile
CID 4783005
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2611286
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642

Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
The IUPAC name of 5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile (CID 112775432) is 5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile.
What is the SMILES notation for 5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
The canonical SMILES for 5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile is COCCn1c(SCCCCC#N)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
The InChIKey is LDFVELIXAAGLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-22-9-8-20-15(21)13-6-5-12(17)11-14(13)19-16(20)23-10-4-2-3-7-18/h5-6,11H,2-4,8-10H2,1H3.
What are the key properties of 5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile has a molecular weight of 351.86 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile is sourced from PubChem (CID 112775432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).