ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate

C21H21ClF3N3O4S — CID 3700929

IUPACethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIInChI=1S/C21H21ClF3N3O4S/c1-2-32-19(31)20(21(23,24)25,27-17(30)11-7-3-5-9-13(11)22)28-18-15(16(26)29)12-8-4-6-10-14(12)33-18/h3,5,7,9,28H,2,4,6,8,10H2,1H3,(H2,26,29)(H,27,30)
InChIKeyDLGCMAGPCUVFDJ-UHFFFAOYSA-N
MW503.93 g/mol
LogP4.04
Rot. Bonds7

About ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate

ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate (PubChem CID 3700929) has the molecular formula C21H21ClF3N3O4S and a molecular weight of 503.93 g/mol. Its IUPAC name is ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
PubChem CID3700929
Molecular FormulaC21H21ClF3N3O4S
Molecular Weight503.93 g/mol
Exact Mass503.09
IUPAC Nameethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIInChI=1S/C21H21ClF3N3O4S/c1-2-32-19(31)20(21(23,24)25,27-17(30)11-7-3-5-9-13(11)22)28-18-15(16(26)29)12-8-4-6-10-14(12)33-18/h3,5,7,9,28H,2,4,6,8,10H2,1H3,(H2,26,29)(H,27,30)
InChIKeyDLGCMAGPCUVFDJ-UHFFFAOYSA-N
XLogP4.04
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.93
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate 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

2-chloro-N-[3-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 1350471
2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 71452295
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 3825379
Ethyl 2-({3-carbamoyl-4H,5H,6H-cyclopenta[B]thiophen-2-YL}amino)-3,3,3-trifluoro-2-[(4-fluorophenyl)formamido]propanoate
CID 5322265
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 658359
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 3716254
ethyl N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoroalaninate
CID 3644443
Ethyl 2-({3-carbamoyl-4H,5H,6H-cyclopenta[B]thiophen-2-YL}amino)-2-[(2-chlorophenyl)formamido]-3,3,3-trifluoropropanoate
CID 5322264
2-[[2-[(3-Chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 587195
Ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate
CID 579515
Propanoic acid, 2-(3-chlorobenzoylamino)-2-(4,5,6,7-tetrahydro-3-cyano-6-methyl-2-benzothienylamino)-3,3,3-trifluoro-, ethyl ester
CID 587115
Methyl 2-{[1-[(3-chlorobenzoyl)amino]-1-(ethoxycarbonyl)-2,2,2-trifluoroethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 587139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate (CID 3700929) is ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F.
What is the InChIKey of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is DLGCMAGPCUVFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O4S/c1-2-32-19(31)20(21(23,24)25,27-17(30)11-7-3-5-9-13(11)22)28-18-15(16(26)29)12-8-4-6-10-14(12)33-18/h3,5,7,9,28H,2,4,6,8,10H2,1H3,(H2,26,29)(H,27,30).
What are the key properties of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 503.93 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 3700929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).