methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21N3O3S — CID 19167436

IUPACmethyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)NN=C/C=C/c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C20H21N3O3S/c1-26-19(24)17-15-11-5-6-12-16(15)27-18(17)22-20(25)23-21-13-7-10-14-8-3-2-4-9-14/h2-4,7-10,13H,5-6,11-12H2,1H3,(H2,22,23,25)/b10-7+,21-13?
InChIKeyFHKVVCADSVGPGE-YFUFRYBISA-N
MW383.47 g/mol
LogP4.23
Rot. Bonds5

About methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19167436) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19167436
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namemethyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)NN=C/C=C/c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C20H21N3O3S/c1-26-19(24)17-15-11-5-6-12-16(15)27-18(17)22-20(25)23-21-13-7-10-14-8-3-2-4-9-14/h2-4,7-10,13H,5-6,11-12H2,1H3,(H2,22,23,25)/b10-7+,21-13?
InChIKeyFHKVVCADSVGPGE-YFUFRYBISA-N
XLogP4.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726573
methyl 2-[[(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726574
methyl 2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
methyl 2-[[2-oxo-2-[2-(2-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3328491
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461
methyl 2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 2930863
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
methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2413630
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4102534
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19167436) is methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)NN=C/C=C/c2ccccc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FHKVVCADSVGPGE-YFUFRYBISA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-19(24)17-15-11-5-6-12-16(15)27-18(17)22-20(25)23-21-13-7-10-14-8-3-2-4-9-14/h2-4,7-10,13H,5-6,11-12H2,1H3,(H2,22,23,25)/b10-7+,21-13?.
What are the key properties of methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19167436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).