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

C20H17ClN2O5S3 — CID 3681518

IUPACmethyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C20H17ClN2O5S3/c1-28-20(25)19-15(10-11-29-19)22-18(24)12-30-16-8-4-3-7-14(16)23-31(26,27)17-9-5-2-6-13(17)21/h2-11,23H,12H2,1H3,(H,22,24)
InChIKeyAQTMBBQQILDFOO-UHFFFAOYSA-N
MW497.02 g/mol
LogP4.72
Rot. Bonds8

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

methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 3681518) has the molecular formula C20H17ClN2O5S3 and a molecular weight of 497.02 g/mol. Its IUPAC name is methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID3681518
Molecular FormulaC20H17ClN2O5S3
Molecular Weight497.02 g/mol
Exact Mass496.00
IUPAC Namemethyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C20H17ClN2O5S3/c1-28-20(25)19-15(10-11-29-19)22-18(24)12-30-16-8-4-3-7-14(16)23-31(26,27)17-9-5-2-6-13(17)21/h2-11,23H,12H2,1H3,(H,22,24)
InChIKeyAQTMBBQQILDFOO-UHFFFAOYSA-N
XLogP4.72
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[[2-(2,3-dichlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3288681
methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3707936
methyl 3-[(2,5-dichlorophenyl)sulfonylamino]thiophene-2-carboxylate
CID 1358389
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185
methyl 3-[[2-(1-hydroxypropan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 113244571
methyl 3-[(2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate
CID 24621397
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
methyl 3-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 11837292
methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55480491
methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 79682764
methyl 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]thiophene-2-carboxylate
CID 17442532
methyl 3-[[2-(4-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116305

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 3681518) is methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is AQTMBBQQILDFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5S3/c1-28-20(25)19-15(10-11-29-19)22-18(24)12-30-16-8-4-3-7-14(16)23-31(26,27)17-9-5-2-6-13(17)21/h2-11,23H,12H2,1H3,(H,22,24).
What are the key properties of methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 497.02 g/mol, XLogP of 4.72, 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-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3681518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).