dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate

C20H23N3O7S3 — CID 19680437

IUPACdimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)OC)c1C
InChIInChI=1S/C20H23N3O7S3/c1-12-15(18(24)28-2)17(32-16(12)19(25)29-3)22-20(31)21-13-5-4-6-14(11-13)33(26,27)23-7-9-30-10-8-23/h4-6,11H,7-10H2,1-3H3,(H2,21,22,31)
InChIKeyWYPYALOFYGHANA-UHFFFAOYSA-N
MW513.62 g/mol
LogP2.46
Rot. Bonds6

About dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate (PubChem CID 19680437) has the molecular formula C20H23N3O7S3 and a molecular weight of 513.62 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
PubChem CID19680437
Molecular FormulaC20H23N3O7S3
Molecular Weight513.62 g/mol
Exact Mass513.07
IUPAC Namedimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)OC)c1C
InChIInChI=1S/C20H23N3O7S3/c1-12-15(18(24)28-2)17(32-16(12)19(25)29-3)22-20(31)21-13-5-4-6-14(11-13)33(26,27)23-7-9-30-10-8-23/h4-6,11H,7-10H2,1-3H3,(H2,21,22,31)
InChIKeyWYPYALOFYGHANA-UHFFFAOYSA-N
XLogP2.46
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680404
ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate
CID 19680395
1-(2,4-dichlorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680377
dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19687683
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680401
dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19678046
ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
CID 2390394
1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 27087813
3,5-dimethyl-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4799420
methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23882924
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 19680416

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate (CID 19680437) is dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The InChIKey is WYPYALOFYGHANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S3/c1-12-15(18(24)28-2)17(32-16(12)19(25)29-3)22-20(31)21-13-5-4-6-14(11-13)33(26,27)23-7-9-30-10-8-23/h4-6,11H,7-10H2,1-3H3,(H2,21,22,31).
What are the key properties of dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate has a molecular weight of 513.62 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19680437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).