N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide

C20H20FN3O2S — CID 77095802

IUPACN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide
SMILESCn1cnc2cc(C(=O)NCCCSCc3ccccc3F)ccc2c1=O
InChIInChI=1S/C20H20FN3O2S/c1-24-13-23-18-11-14(7-8-16(18)20(24)26)19(25)22-9-4-10-27-12-15-5-2-3-6-17(15)21/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H,22,25)
InChIKeyAYTVXVXIDBMPNP-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.13
Rot. Bonds7

About N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide

N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide (PubChem CID 77095802) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide
PubChem CID77095802
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide
SMILESCn1cnc2cc(C(=O)NCCCSCc3ccccc3F)ccc2c1=O
InChIInChI=1S/C20H20FN3O2S/c1-24-13-23-18-11-14(7-8-16(18)20(24)26)19(25)22-9-4-10-27-12-15-5-2-3-6-17(15)21/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H,22,25)
InChIKeyAYTVXVXIDBMPNP-UHFFFAOYSA-N
XLogP3.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7-fluoro-4-oxoquinazolin-3-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 17411760
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 77095977
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 46524166
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
CID 77080920
2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide
CID 4149966
methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
CID 59842874
7-[3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]-3-methylquinazolin-4-one
CID 56878661
N-[(3-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxamide
CID 66637595
N-(4-ethylphenyl)-3-methyl-4-oxoquinazoline-7-carboxamide
CID 58574227
3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360970
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 8743437

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide (CID 77095802) is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide is Cn1cnc2cc(C(=O)NCCCSCc3ccccc3F)ccc2c1=O.
What is the InChIKey of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is AYTVXVXIDBMPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-24-13-23-18-11-14(7-8-16(18)20(24)26)19(25)22-9-4-10-27-12-15-5-2-3-6-17(15)21/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H,22,25).
What are the key properties of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide?
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 77095802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).