N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C23H23BrFNO3S — CID 55889767

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)sc2cccc(F)c12
InChIInChI=1S/C23H23BrFNO3S/c1-28-13-17-20-18(25)6-3-7-19(20)30-21(17)22(27)26-14-23(8-10-29-11-9-23)15-4-2-5-16(24)12-15/h2-7,12H,8-11,13-14H2,1H3,(H,26,27)
InChIKeyLDOQKKOWRLKCRR-UHFFFAOYSA-N
MW492.41 g/mol
LogP5.43
Rot. Bonds6

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55889767) has the molecular formula C23H23BrFNO3S and a molecular weight of 492.41 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55889767
Molecular FormulaC23H23BrFNO3S
Molecular Weight492.41 g/mol
Exact Mass491.06
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)sc2cccc(F)c12
InChIInChI=1S/C23H23BrFNO3S/c1-28-13-17-20-18(25)6-3-7-19(20)30-21(17)22(27)26-14-23(8-10-29-11-9-23)15-4-2-5-16(24)12-15/h2-7,12H,8-11,13-14H2,1H3,(H,26,27)
InChIKeyLDOQKKOWRLKCRR-UHFFFAOYSA-N
XLogP5.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 55749165
4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 24538284
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
(3-bromophenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736143
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 55889767) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)sc2cccc(F)c12.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is LDOQKKOWRLKCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFNO3S/c1-28-13-17-20-18(25)6-3-7-19(20)30-21(17)22(27)26-14-23(8-10-29-11-9-23)15-4-2-5-16(24)12-15/h2-7,12H,8-11,13-14H2,1H3,(H,26,27).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 492.41 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55889767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).