7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one

C17H21ClN2O2S — CID 112776366

IUPAC7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C17H21ClN2O2S/c1-4-10-23-17-19-15-11-13(18)6-7-14(15)16(21)20(17)8-5-9-22-12(2)3/h4,6-7,11-12H,1,5,8-10H2,2-3H3
InChIKeyBFANXLBOMSIVBN-UHFFFAOYSA-N
MW352.89 g/mol
LogP4.14
Rot. Bonds8

About 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one

7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one (PubChem CID 112776366) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one
PubChem CID112776366
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C17H21ClN2O2S/c1-4-10-23-17-19-15-11-13(18)6-7-14(15)16(21)20(17)8-5-9-22-12(2)3/h4,6-7,11-12H,1,5,8-10H2,2-3H3
InChIKeyBFANXLBOMSIVBN-UHFFFAOYSA-N
XLogP4.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 2491173
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide
CID 55309371
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 2491185
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 40948197
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 40948239
7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 52557811
7-chloro-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16511222
N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 31225106
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 40948196
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
CID 46623475

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one (CID 112776366) is 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one is C=CCSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C.
What is the InChIKey of 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one?
The InChIKey is BFANXLBOMSIVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-4-10-23-17-19-15-11-13(18)6-7-14(15)16(21)20(17)8-5-9-22-12(2)3/h4,6-7,11-12H,1,5,8-10H2,2-3H3.
What are the key properties of 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one?
7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one has a molecular weight of 352.89 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one is sourced from PubChem (CID 112776366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).