7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one

C14H17ClN2OS — CID 112777915

IUPAC7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one
SMILESCCCCCn1c(SC)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C14H17ClN2OS/c1-3-4-5-8-17-13(18)11-7-6-10(15)9-12(11)16-14(17)19-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyDDNWOSVBFWOHSM-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.96
Rot. Bonds5

About 7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one

7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one (PubChem CID 112777915) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one
PubChem CID112777915
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one
SMILESCCCCCn1c(SC)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C14H17ClN2OS/c1-3-4-5-8-17-13(18)11-7-6-10(15)9-12(11)16-14(17)19-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyDDNWOSVBFWOHSM-UHFFFAOYSA-N
XLogP3.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 112777902
N-tert-butyl-2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylacetamide
CID 7797003
5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile
CID 112777897
7-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-pentylquinazolin-4-one
CID 84603704
N-butyl-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 7738113
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488402
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
7-chloro-2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2488319
2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 31458869
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174443
N-[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16571538

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one?
The IUPAC name of 7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one (CID 112777915) is 7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one is CCCCCn1c(SC)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one?
The InChIKey is DDNWOSVBFWOHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-3-4-5-8-17-13(18)11-7-6-10(15)9-12(11)16-14(17)19-2/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one?
7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one has a molecular weight of 296.82 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one is sourced from PubChem (CID 112777915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).