dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate

C16H13ClF3NO5S — CID 99790836

IUPACdimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl)C(=O)OC
InChIInChI=1S/C16H13ClF3NO5S/c1-25-11(22)6-9(15(24)26-2)21-14(23)13-12(17)8-4-3-7(16(18,19)20)5-10(8)27-13/h3-5,9H,6H2,1-2H3,(H,21,23)/t9-/m0/s1
InChIKeySDEKARRWONTWNI-VIFPVBQESA-N
MW423.80 g/mol
LogP3.41
Rot. Bonds5

About dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate

dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate (PubChem CID 99790836) has the molecular formula C16H13ClF3NO5S and a molecular weight of 423.80 g/mol. Its IUPAC name is dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate
PubChem CID99790836
Molecular FormulaC16H13ClF3NO5S
Molecular Weight423.80 g/mol
Exact Mass423.02
IUPAC Namedimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl)C(=O)OC
InChIInChI=1S/C16H13ClF3NO5S/c1-25-11(22)6-9(15(24)26-2)21-14(23)13-12(17)8-4-3-7(16(18,19)20)5-10(8)27-13/h3-5,9H,6H2,1-2H3,(H,21,23)/t9-/m0/s1
InChIKeySDEKARRWONTWNI-VIFPVBQESA-N
XLogP3.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate with MolForge

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Related Compounds

methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 71897463
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 890435
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
3-chloro-N-(4-oxo-1H-pyridin-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 56797048
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 167968392
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 80749074
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate
CID 95781043
3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
CID 16559430
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate (CID 99790836) is dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate is COC(=O)C[C@H](NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate?
The InChIKey is SDEKARRWONTWNI-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13ClF3NO5S/c1-25-11(22)6-9(15(24)26-2)21-14(23)13-12(17)8-4-3-7(16(18,19)20)5-10(8)27-13/h3-5,9H,6H2,1-2H3,(H,21,23)/t9-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate?
dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate has a molecular weight of 423.80 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate is sourced from PubChem (CID 99790836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).