(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile

C15H16ClN3O2S — CID 7798464

IUPAC(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
SMILESCOCCCn1c(S[C@H](C)C#N)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C15H16ClN3O2S/c1-10(9-17)22-15-18-13-8-11(16)4-5-12(13)14(20)19(15)6-3-7-21-2/h4-5,8,10H,3,6-7H2,1-2H3/t10-/m1/s1
InChIKeyGGMCRLFAUAEAGN-SNVBAGLBSA-N
MW337.83 g/mol
LogP3.09
Rot. Bonds6

About (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile

(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile (PubChem CID 7798464) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
PubChem CID7798464
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
SMILESCOCCCn1c(S[C@H](C)C#N)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C15H16ClN3O2S/c1-10(9-17)22-15-18-13-8-11(16)4-5-12(13)14(20)19(15)6-3-7-21-2/h4-5,8,10H,3,6-7H2,1-2H3/t10-/m1/s1
InChIKeyGGMCRLFAUAEAGN-SNVBAGLBSA-N
XLogP3.09
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.09
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

(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390
(2S)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 26010648
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
CID 55386217
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one
CID 42946182
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
(2S)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanenitrile
CID 7739412
(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7908293
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622053
7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55530208

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The IUPAC name of (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile (CID 7798464) is (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The canonical SMILES for (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile is COCCCn1c(S[C@H](C)C#N)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The InChIKey is GGMCRLFAUAEAGN-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-10(9-17)22-15-18-13-8-11(16)4-5-12(13)14(20)19(15)6-3-7-21-2/h4-5,8,10H,3,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile has a molecular weight of 337.83 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 7798464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).