[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate

C16H14F2N2O4S2 — CID 9000972

IUPAC[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
SMILESC[C@@H](OC(=O)CSc1cc(F)ccc1F)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C16H14F2N2O4S2/c1-8(15(23)20-16-10(14(19)22)4-5-25-16)24-13(21)7-26-12-6-9(17)2-3-11(12)18/h2-6,8H,7H2,1H3,(H2,19,22)(H,20,23)/t8-/m1/s1
InChIKeyJOYDWZJFAMJWFT-MRVPVSSYSA-N
MW400.43 g/mol
LogP2.79
Rot. Bonds7

About [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate

[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate (PubChem CID 9000972) has the molecular formula C16H14F2N2O4S2 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
PubChem CID9000972
Molecular FormulaC16H14F2N2O4S2
Molecular Weight400.43 g/mol
Exact Mass400.04
IUPAC Name[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
SMILESC[C@@H](OC(=O)CSc1cc(F)ccc1F)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C16H14F2N2O4S2/c1-8(15(23)20-16-10(14(19)22)4-5-25-16)24-13(21)7-26-12-6-9(17)2-3-11(12)18/h2-6,8H,7H2,1H3,(H2,19,22)(H,20,23)/t8-/m1/s1
InChIKeyJOYDWZJFAMJWFT-MRVPVSSYSA-N
XLogP2.79
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate with MolForge

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Related Compounds

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977664
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392567
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309167
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945711
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 55423548
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 26767677
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 40820890
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55424240
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000828
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 55416907
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310120
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 26920083

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate (CID 9000972) is [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate is C[C@@H](OC(=O)CSc1cc(F)ccc1F)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
The InChIKey is JOYDWZJFAMJWFT-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H14F2N2O4S2/c1-8(15(23)20-16-10(14(19)22)4-5-25-16)24-13(21)7-26-12-6-9(17)2-3-11(12)18/h2-6,8H,7H2,1H3,(H2,19,22)(H,20,23)/t8-/m1/s1.
What are the key properties of [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate has a molecular weight of 400.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate is sourced from PubChem (CID 9000972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).