methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H18BrN3O4S — CID 135726574

IUPACmethyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)NN=Cc2ccc(O)c(Br)c2)sc2c1CCCC2
InChIInChI=1S/C18H18BrN3O4S/c1-26-17(24)15-11-4-2-3-5-14(11)27-16(15)21-18(25)22-20-9-10-6-7-13(23)12(19)8-10/h6-9,23H,2-5H2,1H3,(H2,21,22,25)
InChIKeyKLCDURJKGZUFKN-UHFFFAOYSA-N
MW452.33 g/mol
LogP4.04
Rot. Bonds4

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

methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135726574) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID135726574
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Namemethyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)NN=Cc2ccc(O)c(Br)c2)sc2c1CCCC2
InChIInChI=1S/C18H18BrN3O4S/c1-26-17(24)15-11-4-2-3-5-14(11)27-16(15)21-18(25)22-20-9-10-6-7-13(23)12(19)8-10/h6-9,23H,2-5H2,1H3,(H2,21,22,25)
InChIKeyKLCDURJKGZUFKN-UHFFFAOYSA-N
XLogP4.04
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726573
ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135604113
methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135635886
methyl 2-[[2-[(2E)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6890302
methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19167436
methyl 2-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6139681
methyl 2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
ethyl 2-[(1,3-benzodioxol-5-ylmethylideneamino)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19168826
methyl 2-[(2-bromo-5-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55487993
ethyl 2-[[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3683369
methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3366032
ethyl 2-[[2-[(2E)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6050126

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135726574) is methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)NN=Cc2ccc(O)c(Br)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KLCDURJKGZUFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-26-17(24)15-11-4-2-3-5-14(11)27-16(15)21-18(25)22-20-9-10-6-7-13(23)12(19)8-10/h6-9,23H,2-5H2,1H3,(H2,21,22,25).
What are the key properties of methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 452.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135726574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).