methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid

C63H47F9N4O8S3 — CID 158765163

IUPACmethyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid
SMILESCOC(=O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1.C[C@H](N)c1ccccn1.C[C@H](NC(=O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1)c1ccccn1.O=C(O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1
InChIInChI=1S/C23H17F3N2O2S.C17H11F3O3S.C16H9F3O3S.C7H10N2/c1-14(18-6-2-3-12-27-18)28-22(29)20-13-15-5-4-7-19(21(15)31-20)30-17-10-8-16(9-11-17)23(24,25)26;1-22-16(21)14-9-10-3-2-4-13(15(10)24-14)23-12-7-5-11(6-8-12)17(18,19)20;17-16(18,19)10-4-6-11(7-5-10)22-12-3-1-2-9-8-13(15(20)21)23-14(9)12;1-6(8)7-4-2-3-5-9-7/h2-14H,1H3,(H,28,29);2-9H,1H3;1-8H,(H,20,21);2-6H,8H2,1H3/t14-;;;6-/m0..0/s1
InChIKeyIPDXZXIPORGPNV-YJFRXWAISA-N
MW1255.27 g/mol
LogP18.61
Rot. Bonds12

About methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid

methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid (PubChem CID 158765163) has the molecular formula C63H47F9N4O8S3 and a molecular weight of 1255.27 g/mol. Its IUPAC name is methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid
PubChem CID158765163
Molecular FormulaC63H47F9N4O8S3
Molecular Weight1255.27 g/mol
Exact Mass1254.24
IUPAC Namemethyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid
SMILESCOC(=O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1.C[C@H](N)c1ccccn1.C[C@H](NC(=O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1)c1ccccn1.O=C(O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1
InChIInChI=1S/C23H17F3N2O2S.C17H11F3O3S.C16H9F3O3S.C7H10N2/c1-14(18-6-2-3-12-27-18)28-22(29)20-13-15-5-4-7-19(21(15)31-20)30-17-10-8-16(9-11-17)23(24,25)26;1-22-16(21)14-9-10-3-2-4-13(15(10)24-14)23-12-7-5-11(6-8-12)17(18,19)20;17-16(18,19)10-4-6-11(7-5-10)22-12-3-1-2-9-8-13(15(20)21)23-14(9)12;1-6(8)7-4-2-3-5-9-7/h2-14H,1H3,(H,28,29);2-9H,1H3;1-8H,(H,20,21);2-6H,8H2,1H3/t14-;;;6-/m0..0/s1
InChIKeyIPDXZXIPORGPNV-YJFRXWAISA-N
XLogP18.61
TPSA172.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.27
LogP ≤ 518.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid 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

(S)-N-(1-(pyndin-2-yl)ethyl)-7-(4-(trifluoromethyl)phenoxy)benzothiophene-2-carboxamide
CID 155213918
N-(1-pyridin-2-ylethyl)-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide
CID 155213919
1,3-Difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;1-methyl-4-phenylbenzene;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;4-(4-methylphenyl)pyridine;bis(5-methyl-2-phenylpyridine);2-(4-methylphenyl)thieno[3,2-c]pyridine;(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene
CID 157105955
1,3-Difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;1-methyl-4-phenylbenzene;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;4-(4-methylphenyl)pyridine;bis(5-methyl-2-phenylpyridine);2-(4-methylphenyl)thieno[3,2-c]pyridine;(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene
CID 158561358
1-Tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene
CID 159584034
benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
CID 157234909
3-(difluoromethyl)-7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-(difluoromethyl)-7-(3,5-difluorophenyl)thieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;methyl 3-(difluoromethyl)-7-(3,5-difluorophenyl)thieno[3,2-b]pyridine-2-carboxylate
CID 158077749
N-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-(2-phenylethyl)-5-pyridin-4-ylthiophene-2-carboxamide;5-pyridin-4-yl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 158269920
(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane
CID 160610533

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid (CID 158765163) is methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid is COC(=O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1.C[C@H](N)c1ccccn1.C[C@H](NC(=O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1)c1ccccn1.O=C(O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1.
What is the InChIKey of methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid?
The InChIKey is IPDXZXIPORGPNV-YJFRXWAISA-N. The full InChI is InChI=1S/C23H17F3N2O2S.C17H11F3O3S.C16H9F3O3S.C7H10N2/c1-14(18-6-2-3-12-27-18)28-22(29)20-13-15-5-4-7-19(21(15)31-20)30-17-10-8-16(9-11-17)23(24,25)26;1-22-16(21)14-9-10-3-2-4-13(15(10)24-14)23-12-7-5-11(6-8-12)17(18,19)20;17-16(18,19)10-4-6-11(7-5-10)22-12-3-1-2-9-8-13(15(20)21)23-14(9)12;1-6(8)7-4-2-3-5-9-7/h2-14H,1H3,(H,28,29);2-9H,1H3;1-8H,(H,20,21);2-6H,8H2,1H3/t14-;;;6-/m0..0/s1.
What are the key properties of methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid?
methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid has a molecular weight of 1255.27 g/mol, XLogP of 18.61, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 158765163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).