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

C22H19ClN2O4S3 — CID 3707936

IUPACmethyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O4S3/c1-29-22(28)21-17(10-11-30-21)25-20(27)13-32-18-5-3-2-4-16(18)24-19(26)12-31-15-8-6-14(23)7-9-15/h2-11H,12-13H2,1H3,(H,24,26)(H,25,27)
InChIKeyLDKOSIYFDCGVIO-UHFFFAOYSA-N
MW507.06 g/mol
LogP5.65
Rot. Bonds9

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

methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 3707936) has the molecular formula C22H19ClN2O4S3 and a molecular weight of 507.06 g/mol. Its IUPAC name is methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID3707936
Molecular FormulaC22H19ClN2O4S3
Molecular Weight507.06 g/mol
Exact Mass506.02
IUPAC Namemethyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O4S3/c1-29-22(28)21-17(10-11-30-21)25-20(27)13-32-18-5-3-2-4-16(18)24-19(26)12-31-15-8-6-14(23)7-9-15/h2-11H,12-13H2,1H3,(H,24,26)(H,25,27)
InChIKeyLDKOSIYFDCGVIO-UHFFFAOYSA-N
XLogP5.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]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-(4-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116305
methyl 3-[[2-[2-[(2-chlorophenyl)sulfonylamino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3681518
methyl 3-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 11837292
methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate
CID 7545545
methyl 3-[[2-(1-hydroxypropan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 113244571
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
2-(4-chlorophenyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 802169
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-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 54196625
methyl 3-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 103706057

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 3707936) is methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is LDKOSIYFDCGVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S3/c1-29-22(28)21-17(10-11-30-21)25-20(27)13-32-18-5-3-2-4-16(18)24-19(26)12-31-15-8-6-14(23)7-9-15/h2-11H,12-13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 507.06 g/mol, XLogP of 5.65, 9 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-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3707936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).