methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate

C13H10F3NO3S — CID 90142347

IUPACmethyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(C(F)(F)F)cc2c1NC(C)=O
InChIInChI=1S/C13H10F3NO3S/c1-6(18)17-10-8-5-7(13(14,15)16)3-4-9(8)21-11(10)12(19)20-2/h3-5H,1-2H3,(H,17,18)
InChIKeyCXGWXOREBVRRLH-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.67
Rot. Bonds2

About methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate

methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 90142347) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID90142347
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Namemethyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(C(F)(F)F)cc2c1NC(C)=O
InChIInChI=1S/C13H10F3NO3S/c1-6(18)17-10-8-5-7(13(14,15)16)3-4-9(8)21-11(10)12(19)20-2/h3-5H,1-2H3,(H,17,18)
InChIKeyCXGWXOREBVRRLH-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 58918006
1-[8-(trifluoromethyl)dibenzothiophen-2-yl]ethanone
CID 122641680
2-methoxy-8-(trifluoromethyl)dibenzothiophene
CID 46873336
methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61265850
N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 54680218
methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
CID 58817546
(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
CID 43580041
methyl 3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3368633
methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4103480
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 118450181
methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
CID 107903129

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 90142347) is methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(C(F)(F)F)cc2c1NC(C)=O.
What is the InChIKey of methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is CXGWXOREBVRRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-6(18)17-10-8-5-7(13(14,15)16)3-4-9(8)21-11(10)12(19)20-2/h3-5H,1-2H3,(H,17,18).
What are the key properties of methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 317.29 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 90142347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).