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

C18H19N3O4S — CID 135726573

IUPACmethyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)NN=Cc2ccccc2O)sc2c1CCCC2
InChIInChI=1S/C18H19N3O4S/c1-25-17(23)15-12-7-3-5-9-14(12)26-16(15)20-18(24)21-19-10-11-6-2-4-8-13(11)22/h2,4,6,8,10,22H,3,5,7,9H2,1H3,(H2,20,21,24)
InChIKeyOUGUAGHVWBNDJI-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.27
Rot. Bonds4

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

methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135726573) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID135726573
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)NN=Cc2ccccc2O)sc2c1CCCC2
InChIInChI=1S/C18H19N3O4S/c1-25-17(23)15-12-7-3-5-9-14(12)26-16(15)20-18(24)21-19-10-11-6-2-4-8-13(11)22/h2,4,6,8,10,22H,3,5,7,9H2,1H3,(H2,20,21,24)
InChIKeyOUGUAGHVWBNDJI-UHFFFAOYSA-N
XLogP3.27
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
CID 166631405
methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726574
methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19167436
[2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4671805
methyl 2-[[2-[(2E)-2-[[2-(2-chlorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17387917
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-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19661418
ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135604113
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
ethyl 2-[[2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6878483
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135726573) is methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)NN=Cc2ccccc2O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OUGUAGHVWBNDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-25-17(23)15-12-7-3-5-9-14(12)26-16(15)20-18(24)21-19-10-11-6-2-4-8-13(11)22/h2,4,6,8,10,22H,3,5,7,9H2,1H3,(H2,20,21,24).
What are the key properties of methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135726573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).