methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate

C20H17FN2O5S3 — CID 3714371

IUPACmethyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O5S3/c1-28-20(25)19-16(10-11-29-19)22-18(24)12-30-17-5-3-2-4-15(17)23-31(26,27)14-8-6-13(21)7-9-14/h2-11,23H,12H2,1H3,(H,22,24)
InChIKeyNQYFFUKRJBUNHA-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.21
Rot. Bonds8

About methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 3714371) has the molecular formula C20H17FN2O5S3 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID3714371
Molecular FormulaC20H17FN2O5S3
Molecular Weight480.56 g/mol
Exact Mass480.03
IUPAC Namemethyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O5S3/c1-28-20(25)19-16(10-11-29-19)22-18(24)12-30-17-5-3-2-4-15(17)23-31(26,27)14-8-6-13(21)7-9-14/h2-11,23H,12H2,1H3,(H,22,24)
InChIKeyNQYFFUKRJBUNHA-UHFFFAOYSA-N
XLogP4.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

Methyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)-4-methylthiophene-2-carboxylate
CID 2808335
Methyl 3-{[(4-fluoroanilino)carbonyl]amino}-2-thiophenecarboxylate
CID 11837143
Methyl 3-({[4-(4-fluorophenyl)-1-piperazinyl]acetyl}amino)-2-thiophenecarboxylate
CID 1259816
Methyl 3-[(2-{2-[(4-fluorophenyl)sulfonyl]-1-methylhydrazino}acetyl)amino]-2-thiophenecarboxylate
CID 3520283
Methyl 3-({2-[(2-{[(2-chlorophenyl)sulfonyl]amino}phenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate
CID 3681518
Methyl 3-({2-[(2-{[2-(isopropylamino)acetyl]amino}phenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate
CID 3751006
Methyl 3-{[(2-fluorophenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 6466954
Methyl 3-[(3-fluorophenyl)carbamoylamino]thiophene-2-carboxylate
CID 6471049
Methyl 3-({2-[(2-aminophenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate
CID 1491012
Methyl 3-{[(2,4-difluorophenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 4803237
Methyl 3-({2-[(2-{[2-(allylamino)acetyl]amino}phenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate
CID 3728208
Methyl 3-({2-[(2-{[2-(diethylamino)acetyl]amino}phenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate
CID 3336052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 3714371) is methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is NQYFFUKRJBUNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S3/c1-28-20(25)19-16(10-11-29-19)22-18(24)12-30-17-5-3-2-4-15(17)23-31(26,27)14-8-6-13(21)7-9-14/h2-11,23H,12H2,1H3,(H,22,24).
What are the key properties of methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3714371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).