methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate

C19H14Cl2FNO3S — CID 55369973

IUPACmethyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2FNO3S/c1-26-16(24)9-14(10-2-4-11(20)5-3-10)23-19(25)18-17(21)13-7-6-12(22)8-15(13)27-18/h2-8,14H,9H2,1H3,(H,23,25)
InChIKeySACWIOBXPGPBSW-UHFFFAOYSA-N
MW426.30 g/mol
LogP5.38
Rot. Bonds5

About methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate

methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate (PubChem CID 55369973) has the molecular formula C19H14Cl2FNO3S and a molecular weight of 426.30 g/mol. Its IUPAC name is methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
PubChem CID55369973
Molecular FormulaC19H14Cl2FNO3S
Molecular Weight426.30 g/mol
Exact Mass425.01
IUPAC Namemethyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2FNO3S/c1-26-16(24)9-14(10-2-4-11(20)5-3-10)23-19(25)18-17(21)13-7-6-12(22)8-15(13)27-18/h2-8,14H,9H2,1H3,(H,23,25)
InChIKeySACWIOBXPGPBSW-UHFFFAOYSA-N
XLogP5.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
CID 16559430
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55907338
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55860623
methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439318
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 18143521
dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate
CID 99790836
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate (CID 55369973) is methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate is COC(=O)CC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is SACWIOBXPGPBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FNO3S/c1-26-16(24)9-14(10-2-4-11(20)5-3-10)23-19(25)18-17(21)13-7-6-12(22)8-15(13)27-18/h2-8,14H,9H2,1H3,(H,23,25).
What are the key properties of methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 426.30 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55369973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).