(2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C16H14BrN3O3S — CID 7896203

IUPAC(2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C(N)=O
InChIInChI=1S/C16H14BrN3O3S/c1-9(14(18)21)24-16-19-13-5-4-10(17)7-12(13)15(22)20(16)8-11-3-2-6-23-11/h2-7,9H,8H2,1H3,(H2,18,21)/t9-/m0/s1
InChIKeyOINDSKKGVIFKSR-VIFPVBQESA-N
MW408.28 g/mol
LogP2.77
Rot. Bonds5

About (2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 7896203) has the molecular formula C16H14BrN3O3S and a molecular weight of 408.28 g/mol. Its IUPAC name is (2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID7896203
Molecular FormulaC16H14BrN3O3S
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC Name(2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C(N)=O
InChIInChI=1S/C16H14BrN3O3S/c1-9(14(18)21)24-16-19-13-5-4-10(17)7-12(13)15(22)20(16)8-11-3-2-6-23-11/h2-7,9H,8H2,1H3,(H2,18,21)/t9-/m0/s1
InChIKeyOINDSKKGVIFKSR-VIFPVBQESA-N
XLogP2.77
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-carbamoyl-2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4818989
2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 112785413
2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2440274
methyl (2S)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoate
CID 7896376
N-[4-[2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112776353
1-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide
CID 55525299
(2S)-2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 8643774
3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 40906231
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 46623534
2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
CID 16510979
(2R)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2618889
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7235274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 7896203) is (2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is C[C@H](Sc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C(N)=O.
What is the InChIKey of (2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is OINDSKKGVIFKSR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14BrN3O3S/c1-9(14(18)21)24-16-19-13-5-4-10(17)7-12(13)15(22)20(16)8-11-3-2-6-23-11/h2-7,9H,8H2,1H3,(H2,18,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 408.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 7896203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).