6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one

C14H14BrN3OS — CID 82009898

IUPAC6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(N)c3ccc(Br)s3)ccc2NC1=O
InChIInChI=1S/C14H14BrN3OS/c1-18-7-9-6-8(2-3-10(9)17-14(18)19)13(16)11-4-5-12(15)20-11/h2-6,13H,7,16H2,1H3,(H,17,19)
InChIKeyNPZYDNLKKKRYBY-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.54
Rot. Bonds2

About 6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one

6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 82009898) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID82009898
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(N)c3ccc(Br)s3)ccc2NC1=O
InChIInChI=1S/C14H14BrN3OS/c1-18-7-9-6-8(2-3-10(9)17-14(18)19)13(16)11-4-5-12(15)20-11/h2-6,13H,7,16H2,1H3,(H,17,19)
InChIKeyNPZYDNLKKKRYBY-UHFFFAOYSA-N
XLogP3.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one (CID 82009898) is 6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(N)c3ccc(Br)s3)ccc2NC1=O.
What is the InChIKey of 6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is NPZYDNLKKKRYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-18-7-9-6-8(2-3-10(9)17-14(18)19)13(16)11-4-5-12(15)20-11/h2-6,13H,7,16H2,1H3,(H,17,19).
What are the key properties of 6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 352.26 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82009898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).