[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

C16H13F3N2O5S — CID 8958451

IUPAC[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C16H13F3N2O5S/c1-8(13(23)21-14-11(12(20)22)6-7-27-14)25-15(24)9-2-4-10(5-3-9)26-16(17,18)19/h2-8H,1H3,(H2,20,22)(H,21,23)/t8-/m0/s1
InChIKeyPDOZFLHPWOWQFQ-QMMMGPOBSA-N
MW402.35 g/mol
LogP2.93
Rot. Bonds6

About [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 8958451) has the molecular formula C16H13F3N2O5S and a molecular weight of 402.35 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
PubChem CID8958451
Molecular FormulaC16H13F3N2O5S
Molecular Weight402.35 g/mol
Exact Mass402.05
IUPAC Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C16H13F3N2O5S/c1-8(13(23)21-14-11(12(20)22)6-7-27-14)25-15(24)9-2-4-10(5-3-9)26-16(17,18)19/h2-8H,1H3,(H2,20,22)(H,21,23)/t8-/m0/s1
InChIKeyPDOZFLHPWOWQFQ-QMMMGPOBSA-N
XLogP2.93
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958449
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310120
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 41259825
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 40820890
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 9061596
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 41013599
methyl 2-[[4-(trifluoromethoxy)benzoyl]amino]thiophene-3-carboxylate
CID 4293499
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 40820884
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985455
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 55423548
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392567

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (CID 8958451) is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is C[C@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is PDOZFLHPWOWQFQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13F3N2O5S/c1-8(13(23)21-14-11(12(20)22)6-7-27-14)25-15(24)9-2-4-10(5-3-9)26-16(17,18)19/h2-8H,1H3,(H2,20,22)(H,21,23)/t8-/m0/s1.
What are the key properties of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 402.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 8958451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).