methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate

C16H12F3N5O3S — CID 2745013

IUPACmethyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H12F3N5O3S/c1-27-15(26)13-11(5-6-28-13)20-12(25)8-24-22-14(21-23-24)9-3-2-4-10(7-9)16(17,18)19/h2-7H,8H2,1H3,(H,20,25)
InChIKeyHFCYVHHCHVSHBH-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 2745013) has the molecular formula C16H12F3N5O3S and a molecular weight of 411.37 g/mol. Its IUPAC name is methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID2745013
Molecular FormulaC16H12F3N5O3S
Molecular Weight411.37 g/mol
Exact Mass411.06
IUPAC Namemethyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H12F3N5O3S/c1-27-15(26)13-11(5-6-28-13)20-12(25)8-24-22-14(21-23-24)9-3-2-4-10(7-9)16(17,18)19/h2-7H,8H2,1H3,(H,20,25)
InChIKeyHFCYVHHCHVSHBH-UHFFFAOYSA-N
XLogP2.85
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 3420474
N-(2,4-dimethylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4796992
N-(2,5-dimethylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4798319
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1373528
N-(3-chloro-2-methylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 2365775
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 31184494
N-(4-methoxyphenyl)-2-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzamide
CID 17435793
N-(2-chloro-3-pyridinyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 7844984
N-[(4-methoxyphenyl)methyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 2115697
N-pentan-3-yl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4795699
N-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 1265779
N,N-dimethyl-2-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]acetamide
CID 9491089

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 2745013) is methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is HFCYVHHCHVSHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O3S/c1-27-15(26)13-11(5-6-28-13)20-12(25)8-24-22-14(21-23-24)9-3-2-4-10(7-9)16(17,18)19/h2-7H,8H2,1H3,(H,20,25).
What are the key properties of methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 411.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2745013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).