ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25N3O5S — CID 135604113

IUPACethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N/N=C/c2ccc(O)c(OCC)c2)sc2c1CCCC2
InChIInChI=1S/C21H25N3O5S/c1-3-28-16-11-13(9-10-15(16)25)12-22-24-21(27)23-19-18(20(26)29-4-2)14-7-5-6-8-17(14)30-19/h9-12,25H,3-8H2,1-2H3,(H2,23,24,27)/b22-12+
InChIKeyNEEHTDRRSZLAGY-WSDLNYQXSA-N
MW431.51 g/mol
LogP4.06
Rot. Bonds7

About ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135604113) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID135604113
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Nameethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N/N=C/c2ccc(O)c(OCC)c2)sc2c1CCCC2
InChIInChI=1S/C21H25N3O5S/c1-3-28-16-11-13(9-10-15(16)25)12-22-24-21(27)23-19-18(20(26)29-4-2)14-7-5-6-8-17(14)30-19/h9-12,25H,3-8H2,1-2H3,(H2,23,24,27)/b22-12+
InChIKeyNEEHTDRRSZLAGY-WSDLNYQXSA-N
XLogP4.06
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135832386
ethyl 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726587
ethyl 2-[(1,3-benzodioxol-5-ylmethylideneamino)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19168826
methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726574
ethyl 2-[[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4115647
ethyl 2-[[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19169874
ethyl 2-[[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3683369
ethyl 2-[[2-[2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3319166
ethyl 2-[[2-[(2Z)-2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6023081
ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3617430
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-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5045169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135604113) is ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N/N=C/c2ccc(O)c(OCC)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NEEHTDRRSZLAGY-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-28-16-11-13(9-10-15(16)25)12-22-24-21(27)23-19-18(20(26)29-4-2)14-7-5-6-8-17(14)30-19/h9-12,25H,3-8H2,1-2H3,(H2,23,24,27)/b22-12+.
What are the key properties of ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135604113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).