[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

C17H17F2N3O6S2 — CID 55424240

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCC(OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C17H17F2N3O6S2/c1-9(16(25)22-17-11(15(20)24)5-7-29-17)28-14(23)4-6-21-30(26,27)10-2-3-12(18)13(19)8-10/h2-3,5,7-9,21H,4,6H2,1H3,(H2,20,24)(H,22,25)
InChIKeyUBKBIIBYPNZWCQ-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.36
Rot. Bonds9

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (PubChem CID 55424240) has the molecular formula C17H17F2N3O6S2 and a molecular weight of 461.47 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
PubChem CID55424240
Molecular FormulaC17H17F2N3O6S2
Molecular Weight461.47 g/mol
Exact Mass461.05
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCC(OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C17H17F2N3O6S2/c1-9(16(25)22-17-11(15(20)24)5-7-29-17)28-14(23)4-6-21-30(26,27)10-2-3-12(18)13(19)8-10/h2-3,5,7-9,21H,4,6H2,1H3,(H2,20,24)(H,22,25)
InChIKeyUBKBIIBYPNZWCQ-UHFFFAOYSA-N
XLogP1.36
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55423916
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8954623
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55419695
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55367914
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55322337
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000972
[(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] 2,4-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
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(furan-2-yl)propanoate
CID 27506728
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619039

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (CID 55424240) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is CC(OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The InChIKey is UBKBIIBYPNZWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O6S2/c1-9(16(25)22-17-11(15(20)24)5-7-29-17)28-14(23)4-6-21-30(26,27)10-2-3-12(18)13(19)8-10/h2-3,5,7-9,21H,4,6H2,1H3,(H2,20,24)(H,22,25).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate has a molecular weight of 461.47 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55424240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).