pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate

C28H30ClF2NO6S — CID 70165027

IUPACpentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCCCCCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2c(F)sc(CC(=O)OCC)c2Cl)CCCC1
InChIInChI=1S/C28H30ClF2NO6S/c1-3-5-8-14-38-28(36)20-13-7-6-12-19(20)27(35)32(26(34)17-10-9-11-18(30)15-17)24-23(29)21(39-25(24)31)16-22(33)37-4-2/h9-11,15H,3-8,12-14,16H2,1-2H3
InChIKeyHOSPJOGVCMFCNU-UHFFFAOYSA-N
MW582.07 g/mol
LogP6.56
Rot. Bonds11

About pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate

pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate (PubChem CID 70165027) has the molecular formula C28H30ClF2NO6S and a molecular weight of 582.07 g/mol. Its IUPAC name is pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
PubChem CID70165027
Molecular FormulaC28H30ClF2NO6S
Molecular Weight582.07 g/mol
Exact Mass581.15
IUPAC Namepentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCCCCCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2c(F)sc(CC(=O)OCC)c2Cl)CCCC1
InChIInChI=1S/C28H30ClF2NO6S/c1-3-5-8-14-38-28(36)20-13-7-6-12-19(20)27(35)32(26(34)17-10-9-11-18(30)15-17)24-23(29)21(39-25(24)31)16-22(33)37-4-2/h9-11,15H,3-8,12-14,16H2,1-2H3
InChIKeyHOSPJOGVCMFCNU-UHFFFAOYSA-N
XLogP6.56
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.07
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-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

2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 70165819
ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 70162916
ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
CID 70165869
ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
CID 70165788
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 18328325
heptadecyl 3-fluorobenzoate
CID 588123
pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate
CID 91711909
propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328281
6-chlorohexyl 3-fluorobenzoate
CID 91711869
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738345
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate (CID 70165027) is pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate is CCCCCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2c(F)sc(CC(=O)OCC)c2Cl)CCCC1.
What is the InChIKey of pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is HOSPJOGVCMFCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2NO6S/c1-3-5-8-14-38-28(36)20-13-7-6-12-19(20)27(35)32(26(34)17-10-9-11-18(30)15-17)24-23(29)21(39-25(24)31)16-22(33)37-4-2/h9-11,15H,3-8,12-14,16H2,1-2H3.
What are the key properties of pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 582.07 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 70165027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).