ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate

C22H27N3O6S3 — CID 2390394

IUPACethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)sc(C)c1C
InChIInChI=1S/C22H27N3O6S3/c1-5-31-21(27)18-14(3)15(4)33-20(18)24-22(32)23-19(26)17-12-16(7-6-13(17)2)34(28,29)25-8-10-30-11-9-25/h6-7,12H,5,8-11H2,1-4H3,(H2,23,24,26,32)
InChIKeyPCWIJGUABRIONI-UHFFFAOYSA-N
MW525.67 g/mol
LogP3.00
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2390394) has the molecular formula C22H27N3O6S3 and a molecular weight of 525.67 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID2390394
Molecular FormulaC22H27N3O6S3
Molecular Weight525.67 g/mol
Exact Mass525.11
IUPAC Nameethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)sc(C)c1C
InChIInChI=1S/C22H27N3O6S3/c1-5-31-21(27)18-14(3)15(4)33-20(18)24-22(32)23-19(26)17-12-16(7-6-13(17)2)34(28,29)25-8-10-30-11-9-25/h6-7,12H,5,8-11H2,1-4H3,(H2,23,24,26,32)
InChIKeyPCWIJGUABRIONI-UHFFFAOYSA-N
XLogP3.00
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxamide
CID 56500766
ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
CID 3316379
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
methyl 4-methyl-3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 26198226
dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19680437
2-methyl-3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzamide
CID 34584461
2-methyl-5-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 25162643
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528817
N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 5135169
ethyl 4-[(2-bromo-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 26253160
ethyl 2-chloro-5-[(2-methoxy-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 46764473
ethyl 2-methyl-6-[(2-methyl-5-morpholin-4-ylsulfonylphenyl)carbamoyl]pyridine-3-carboxylate
CID 55600474

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate (CID 2390394) is ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is PCWIJGUABRIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S3/c1-5-31-21(27)18-14(3)15(4)33-20(18)24-22(32)23-19(26)17-12-16(7-6-13(17)2)34(28,29)25-8-10-30-11-9-25/h6-7,12H,5,8-11H2,1-4H3,(H2,23,24,26,32).
What are the key properties of ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2390394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).