8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one

C18H12BrNO2S — CID 162368287

IUPAC8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one
SMILESO=c1[nH]c2sccc2c2cc(OCc3cccc(Br)c3)ccc12
InChIInChI=1S/C18H12BrNO2S/c19-12-3-1-2-11(8-12)10-22-13-4-5-14-16(9-13)15-6-7-23-18(15)20-17(14)21/h1-9H,10H2,(H,20,21)
InChIKeyYIOCXMXACLICDU-UHFFFAOYSA-N
MW386.27 g/mol
LogP5.08
Rot. Bonds3

About 8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one

8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one (PubChem CID 162368287) has the molecular formula C18H12BrNO2S and a molecular weight of 386.27 g/mol. Its IUPAC name is 8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one.

Molecular Properties

Compound Name8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one
PubChem CID162368287
Molecular FormulaC18H12BrNO2S
Molecular Weight386.27 g/mol
Exact Mass384.98
IUPAC Name8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one
SMILESO=c1[nH]c2sccc2c2cc(OCc3cccc(Br)c3)ccc12
InChIInChI=1S/C18H12BrNO2S/c19-12-3-1-2-11(8-12)10-22-13-4-5-14-16(9-13)15-6-7-23-18(15)20-17(14)21/h1-9H,10H2,(H,20,21)
InChIKeyYIOCXMXACLICDU-UHFFFAOYSA-N
XLogP5.08
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.27
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
CID 58024740
8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
CID 162368296
Art-IN-1
CID 162368334
8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
CID 162368286
3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 67300358
2-[(3-Bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1327042
N-(2-bromo-4-methylphenyl)-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877698
N-(4-bromo-2-methylphenyl)-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877708
Methyl 4-(3-bromophenyl)-2-[(4-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1757441
Isopropyl 4-(3-bromophenyl)-2-[(4-methoxybenzoyl)amino]-3-thiophenecarboxylate
CID 1762967
2-[(dimethylamino)methyl]-8-methoxy-4H-thieno[2,3-c]isoquinolin-5-one
CID 44600820
N-(5-benzyl-4-phenyl-2-thienyl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide
CID 57581318

Frequently Asked Questions

What is the IUPAC name of 8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one?
The IUPAC name of 8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one (CID 162368287) is 8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one.
What is the SMILES notation for 8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one?
The canonical SMILES for 8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one is O=c1[nH]c2sccc2c2cc(OCc3cccc(Br)c3)ccc12.
What is the InChIKey of 8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one?
The InChIKey is YIOCXMXACLICDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO2S/c19-12-3-1-2-11(8-12)10-22-13-4-5-14-16(9-13)15-6-7-23-18(15)20-17(14)21/h1-9H,10H2,(H,20,21).
What are the key properties of 8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one?
8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one has a molecular weight of 386.27 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-bromophenyl)methoxy]-4H-thieno[2,3-c]isoquinolin-5-one is sourced from PubChem (CID 162368287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).