2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide

C26H26FN3O3S — CID 4149966

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide
SMILESCCCCCn1c(SCc2ccccc2F)nc2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIInChI=1S/C26H26FN3O3S/c1-2-3-6-13-30-25(32)21-12-11-18(24(31)28-16-20-9-7-14-33-20)15-23(21)29-26(30)34-17-19-8-4-5-10-22(19)27/h4-5,7-12,14-15H,2-3,6,13,16-17H2,1H3,(H,28,31)
InChIKeyBIRUBMKKQIKAFO-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.54
Rot. Bonds10

About 2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide

2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide (PubChem CID 4149966) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide
PubChem CID4149966
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide
SMILESCCCCCn1c(SCc2ccccc2F)nc2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIInChI=1S/C26H26FN3O3S/c1-2-3-6-13-30-25(32)21-12-11-18(24(31)28-16-20-9-7-14-33-20)15-23(21)29-26(30)34-17-19-8-4-5-10-22(19)27/h4-5,7-12,14-15H,2-3,6,13,16-17H2,1H3,(H,28,31)
InChIKeyBIRUBMKKQIKAFO-UHFFFAOYSA-N
XLogP5.54
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 20891285
N,3-bis(furan-2-ylmethyl)-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazoline-7-carboxamide
CID 3244884
3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360970
3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
CID 46284396
3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
CID 46284400
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 22589634
3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide
CID 126479056
6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 5062856
2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331656
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2276278
N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide
CID 46369732
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide (CID 4149966) is 2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide is CCCCCn1c(SCc2ccccc2F)nc2cc(C(=O)NCc3ccco3)ccc2c1=O.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide?
The InChIKey is BIRUBMKKQIKAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-2-3-6-13-30-25(32)21-12-11-18(24(31)28-16-20-9-7-14-33-20)15-23(21)29-26(30)34-17-19-8-4-5-10-22(19)27/h4-5,7-12,14-15H,2-3,6,13,16-17H2,1H3,(H,28,31).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide?
2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide is sourced from PubChem (CID 4149966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).