ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C26H26ClN3O5S — CID 19169874

IUPACethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NN=Cc2ccc(OCc3ccccc3Cl)c(OC)c2)sc2c1CCC2
InChIInChI=1S/C26H26ClN3O5S/c1-3-34-25(31)23-18-8-6-10-22(18)36-24(23)29-26(32)30-28-14-16-11-12-20(21(13-16)33-2)35-15-17-7-4-5-9-19(17)27/h4-5,7,9,11-14H,3,6,8,10,15H2,1-2H3,(H2,29,30,32)
InChIKeyBDOWCQVASOKXLL-UHFFFAOYSA-N
MW528.03 g/mol
LogP5.81
Rot. Bonds9

About ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19169874) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19169874
Molecular FormulaC26H26ClN3O5S
Molecular Weight528.03 g/mol
Exact Mass527.13
IUPAC Nameethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NN=Cc2ccc(OCc3ccccc3Cl)c(OC)c2)sc2c1CCC2
InChIInChI=1S/C26H26ClN3O5S/c1-3-34-25(31)23-18-8-6-10-22(18)36-24(23)29-26(32)30-28-14-16-11-12-20(21(13-16)33-2)35-15-17-7-4-5-9-19(17)27/h4-5,7,9,11-14H,3,6,8,10,15H2,1-2H3,(H2,29,30,32)
InChIKeyBDOWCQVASOKXLL-UHFFFAOYSA-N
XLogP5.81
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19168434
ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382097
ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19168435
ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4171040
ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135604113
ethyl 2-[(1,3-benzodioxol-5-ylmethylideneamino)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19168826
ethyl 2-[[(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382099
[4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 19661457
ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99679926
ethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4692191
ethyl 2-[[2-[2-[[4-(4-ethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4083932
ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2791153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19169874) is ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NN=Cc2ccc(OCc3ccccc3Cl)c(OC)c2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is BDOWCQVASOKXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-3-34-25(31)23-18-8-6-10-22(18)36-24(23)29-26(32)30-28-14-16-11-12-20(21(13-16)33-2)35-15-17-7-4-5-9-19(17)27/h4-5,7,9,11-14H,3,6,8,10,15H2,1-2H3,(H2,29,30,32).
What are the key properties of ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 528.03 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19169874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).