1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one

C14H13BrN2OS — CID 82009150

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one
SMILESCN1Cc2ccccc2N(Cc2sccc2Br)C1=O
InChIInChI=1S/C14H13BrN2OS/c1-16-8-10-4-2-3-5-12(10)17(14(16)18)9-13-11(15)6-7-19-13/h2-7H,8-9H2,1H3
InChIKeyBMBXTDGUQRLFBT-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.08
Rot. Bonds2

About 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one

1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one (PubChem CID 82009150) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one
PubChem CID82009150
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one
SMILESCN1Cc2ccccc2N(Cc2sccc2Br)C1=O
InChIInChI=1S/C14H13BrN2OS/c1-16-8-10-4-2-3-5-12(10)17(14(16)18)9-13-11(15)6-7-19-13/h2-7H,8-9H2,1H3
InChIKeyBMBXTDGUQRLFBT-UHFFFAOYSA-N
XLogP4.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one (CID 82009150) is 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one is CN1Cc2ccccc2N(Cc2sccc2Br)C1=O.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one?
The InChIKey is BMBXTDGUQRLFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-16-8-10-4-2-3-5-12(10)17(14(16)18)9-13-11(15)6-7-19-13/h2-7H,8-9H2,1H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one?
1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one has a molecular weight of 337.24 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one is sourced from PubChem (CID 82009150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).