(2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone

C14H14BrNO3S — CID 115950911

IUPAC(2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCOc1cc(OC)c(N)c(C(=O)c2cc(C)c(Br)s2)c1
InChIInChI=1S/C14H14BrNO3S/c1-7-4-11(20-14(7)15)13(17)9-5-8(18-2)6-10(19-3)12(9)16/h4-6H,16H2,1-3H3
InChIKeySNKCPQPFUPSXPG-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.65
Rot. Bonds4

About (2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone

(2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone (PubChem CID 115950911) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is (2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
PubChem CID115950911
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name(2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCOc1cc(OC)c(N)c(C(=O)c2cc(C)c(Br)s2)c1
InChIInChI=1S/C14H14BrNO3S/c1-7-4-11(20-14(7)15)13(17)9-5-8(18-2)6-10(19-3)12(9)16/h4-6H,16H2,1-3H3
InChIKeySNKCPQPFUPSXPG-UHFFFAOYSA-N
XLogP3.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79982159
(5-bromo-2-methoxy-4-methylphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79981857
(2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone
CID 112606193
(2-amino-3,5-dimethoxyphenyl)-(3,4-dimethylphenyl)methanone
CID 115950891
(5-bromo-4-methylthiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methanone
CID 79982235
(2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 81414808
(2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone
CID 115950897
(2-aminophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79991172
(2,4-dimethoxyphenyl)-(4,5-dimethylthiophen-2-yl)methanone
CID 114971223
(5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79990962
(4-bromo-2-methylphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79997217
(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trifluorophenyl)methanone
CID 103301505

Frequently Asked Questions

What is the IUPAC name of (2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The IUPAC name of (2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone (CID 115950911) is (2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for (2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The canonical SMILES for (2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone is COc1cc(OC)c(N)c(C(=O)c2cc(C)c(Br)s2)c1.
What is the InChIKey of (2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The InChIKey is SNKCPQPFUPSXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-7-4-11(20-14(7)15)13(17)9-5-8(18-2)6-10(19-3)12(9)16/h4-6H,16H2,1-3H3.
What are the key properties of (2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
(2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone has a molecular weight of 356.24 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 115950911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).