(7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone

C15H11BrN2OS — CID 81148188

IUPAC(7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone
SMILESNc1ccc(C(=O)c2csc3c(Br)cccc23)c(N)c1
InChIInChI=1S/C15H11BrN2OS/c16-12-3-1-2-9-11(7-20-15(9)12)14(19)10-5-4-8(17)6-13(10)18/h1-7H,17-18H2
InChIKeyRKMYOKFXSMNTJK-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.06
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone

(7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone (PubChem CID 81148188) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone
PubChem CID81148188
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone
SMILESNc1ccc(C(=O)c2csc3c(Br)cccc23)c(N)c1
InChIInChI=1S/C15H11BrN2OS/c16-12-3-1-2-9-11(7-20-15(9)12)14(19)10-5-4-8(17)6-13(10)18/h1-7H,17-18H2
InChIKeyRKMYOKFXSMNTJK-UHFFFAOYSA-N
XLogP4.06
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone
CID 107123742
(3-amino-2,6-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone
CID 81129607
(7-bromo-1-benzothiophen-3-yl)-(2,3-dichlorophenyl)methanone
CID 81141972
(7-bromo-1-benzothiophen-3-yl)-thiophen-3-ylmethanone
CID 81142488
1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone
CID 81429856
(7-bromo-1-benzothiophen-3-yl)-(3-fluoro-4-methylphenyl)methanone
CID 81142563
(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone
CID 81142341
(7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone
CID 81131811
1-(7-bromo-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 104645888
2,4-diamino-N-(2,6-dibromophenyl)benzamide
CID 107596119
1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 81142486
1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one
CID 82984571

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone (CID 81148188) is (7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone is Nc1ccc(C(=O)c2csc3c(Br)cccc23)c(N)c1.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone?
The InChIKey is RKMYOKFXSMNTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c16-12-3-1-2-9-11(7-20-15(9)12)14(19)10-5-4-8(17)6-13(10)18/h1-7H,17-18H2.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone?
(7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone has a molecular weight of 347.24 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone is sourced from PubChem (CID 81148188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).