N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide

C28H28F2N2O2S — CID 10228452

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C28H28F2N2O2S/c1-2-18-6-5-7-19(10-18)16-31-17-25(33)24(13-20-11-22(29)15-23(30)12-20)32-28(34)27-14-21-8-3-4-9-26(21)35-27/h3-12,14-15,24-25,31,33H,2,13,16-17H2,1H3,(H,32,34)/t24-,25+/m0/s1
InChIKeyDFRGVBLAGLDNMD-LOSJGSFVSA-N
MW494.61 g/mol
LogP5.23
Rot. Bonds10

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10228452) has the molecular formula C28H28F2N2O2S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10228452
Molecular FormulaC28H28F2N2O2S
Molecular Weight494.61 g/mol
Exact Mass494.18
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C28H28F2N2O2S/c1-2-18-6-5-7-19(10-18)16-31-17-25(33)24(13-20-11-22(29)15-23(30)12-20)32-28(34)27-14-21-8-3-4-9-26(21)35-27/h3-12,14-15,24-25,31,33H,2,13,16-17H2,1H3,(H,32,34)/t24-,25+/m0/s1
InChIKeyDFRGVBLAGLDNMD-LOSJGSFVSA-N
XLogP5.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide
CID 21086972
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 57462762
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 21085962
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
2-acetamido-5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thiophene-3-carboxamide
CID 21085417

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide (CID 10228452) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3ccccc3s2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is DFRGVBLAGLDNMD-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H28F2N2O2S/c1-2-18-6-5-7-19(10-18)16-31-17-25(33)24(13-20-11-22(29)15-23(30)12-20)32-28(34)27-14-21-8-3-4-9-26(21)35-27/h3-12,14-15,24-25,31,33H,2,13,16-17H2,1H3,(H,32,34)/t24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 494.61 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10228452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).