methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate

C22H23N3O4S3 — CID 100572293

IUPACmethyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=S)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2s1
InChIInChI=1S/C22H23N3O4S3/c1-29-21(26)20-13-16-12-17(6-9-19(16)31-20)24-22(30)23-14-15-4-7-18(8-5-15)32(27,28)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3,(H2,23,24,30)
InChIKeyFYDMLRHWGVTOLN-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.96
Rot. Bonds6

About methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate

methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate (PubChem CID 100572293) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
PubChem CID100572293
Molecular FormulaC22H23N3O4S3
Molecular Weight489.64 g/mol
Exact Mass489.09
IUPAC Namemethyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=S)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2s1
InChIInChI=1S/C22H23N3O4S3/c1-29-21(26)20-13-16-12-17(6-9-19(16)31-20)24-22(30)23-14-15-4-7-18(8-5-15)32(27,28)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3,(H2,23,24,30)
InChIKeyFYDMLRHWGVTOLN-UHFFFAOYSA-N
XLogP3.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 43872820
methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550284
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567871
methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567892
methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567798
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271569
methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43873739
methyl 5-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19680487
methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550818
methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 28557273
methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28549755

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate (CID 100572293) is methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=S)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2s1.
What is the InChIKey of methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is FYDMLRHWGVTOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c1-29-21(26)20-13-16-12-17(6-9-19(16)31-20)24-22(30)23-14-15-4-7-18(8-5-15)32(27,28)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3,(H2,23,24,30).
What are the key properties of methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate?
methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 100572293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).