(3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone

C15H8BrF2NOS — CID 107123742

IUPAC(3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone
SMILESNc1cc(F)cc(C(=O)c2csc3c(Br)cccc23)c1F
InChIInChI=1S/C15H8BrF2NOS/c16-11-3-1-2-8-10(6-21-15(8)11)14(20)9-4-7(17)5-12(19)13(9)18/h1-6H,19H2
InChIKeyYQRVDMDFXLNBJC-UHFFFAOYSA-N
MW368.20 g/mol
LogP4.76
Rot. Bonds2

About (3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone

(3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone (PubChem CID 107123742) has the molecular formula C15H8BrF2NOS and a molecular weight of 368.20 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone
PubChem CID107123742
Molecular FormulaC15H8BrF2NOS
Molecular Weight368.20 g/mol
Exact Mass366.95
IUPAC Name(3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone
SMILESNc1cc(F)cc(C(=O)c2csc3c(Br)cccc23)c1F
InChIInChI=1S/C15H8BrF2NOS/c16-11-3-1-2-8-10(6-21-15(8)11)14(20)9-4-7(17)5-12(19)13(9)18/h1-6H,19H2
InChIKeyYQRVDMDFXLNBJC-UHFFFAOYSA-N
XLogP4.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone
CID 81148188
(3-amino-2,6-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone
CID 81129607
(7-bromo-1-benzothiophen-3-yl)-(3-fluoro-4-methylphenyl)methanone
CID 81142563
(7-bromo-1-benzothiophen-3-yl)-(2,3-dichlorophenyl)methanone
CID 81141972
1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone
CID 81429856
(3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone
CID 107123714
(7-bromo-1-benzothiophen-3-yl)-thiophen-3-ylmethanone
CID 81142488
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanone
CID 103219795
1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 81142486
(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
1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one
CID 82984571

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone (CID 107123742) is (3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone is Nc1cc(F)cc(C(=O)c2csc3c(Br)cccc23)c1F.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone?
The InChIKey is YQRVDMDFXLNBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF2NOS/c16-11-3-1-2-8-10(6-21-15(8)11)14(20)9-4-7(17)5-12(19)13(9)18/h1-6H,19H2.
What are the key properties of (3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone?
(3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone has a molecular weight of 368.20 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 107123742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).