2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide

C16H16BrN3O2S — CID 30872763

IUPAC2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1cc(Br)cs1
InChIInChI=1S/C16H16BrN3O2S/c1-18-14(21)8-20-12-6-4-3-5-11(12)16(22)19(2)15(20)13-7-10(17)9-23-13/h3-7,9,15H,8H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyZZMMOHAFIXHBNF-HNNXBMFYSA-N
MW394.29 g/mol
LogP2.85
Rot. Bonds3

About 2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide

2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide (PubChem CID 30872763) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide
PubChem CID30872763
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1cc(Br)cs1
InChIInChI=1S/C16H16BrN3O2S/c1-18-14(21)8-20-12-6-4-3-5-11(12)16(22)19(2)15(20)13-7-10(17)9-23-13/h3-7,9,15H,8H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyZZMMOHAFIXHBNF-HNNXBMFYSA-N
XLogP2.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide (CID 30872763) is 2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide is CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1cc(Br)cs1.
What is the InChIKey of 2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide?
The InChIKey is ZZMMOHAFIXHBNF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-18-14(21)8-20-12-6-4-3-5-11(12)16(22)19(2)15(20)13-7-10(17)9-23-13/h3-7,9,15H,8H2,1-2H3,(H,18,21)/t15-/m0/s1.
What are the key properties of 2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide?
2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide has a molecular weight of 394.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide is sourced from PubChem (CID 30872763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).