ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate

C25H24ClN3O6S3 — CID 3316379

IUPACethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H24ClN3O6S3/c1-2-35-24(31)21-20(16-3-7-18(26)8-4-16)15-37-23(21)28-25(36)27-22(30)17-5-9-19(10-6-17)38(32,33)29-11-13-34-14-12-29/h3-10,15H,2,11-14H2,1H3,(H2,27,28,30,36)
InChIKeyWLBNMGYPNSQGLR-UHFFFAOYSA-N
MW594.14 g/mol
LogP4.39
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 3316379) has the molecular formula C25H24ClN3O6S3 and a molecular weight of 594.14 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID3316379
Molecular FormulaC25H24ClN3O6S3
Molecular Weight594.14 g/mol
Exact Mass593.05
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H24ClN3O6S3/c1-2-35-24(31)21-20(16-3-7-18(26)8-4-16)15-37-23(21)28-25(36)27-22(30)17-5-9-19(10-6-17)38(32,33)29-11-13-34-14-12-29/h3-10,15H,2,11-14H2,1H3,(H2,27,28,30,36)
InChIKeyWLBNMGYPNSQGLR-UHFFFAOYSA-N
XLogP4.39
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.14
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
CID 2390394
ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 4089309
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197093
ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23906303
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333508
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
CID 5190047
ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1147024
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4126623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate (CID 3316379) is ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is WLBNMGYPNSQGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O6S3/c1-2-35-24(31)21-20(16-3-7-18(26)8-4-16)15-37-23(21)28-25(36)27-22(30)17-5-9-19(10-6-17)38(32,33)29-11-13-34-14-12-29/h3-10,15H,2,11-14H2,1H3,(H2,27,28,30,36).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 594.14 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 3316379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).