methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H22N2O3S2 — CID 6122269

IUPACmethyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C24H22N2O3S2/c1-29-23(28)21-18-11-4-5-12-19(18)31-22(21)26-24(30)25-20(27)14-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H2,25,26,27,30)/b14-13+
InChIKeyWNOFVBBWGVRPRW-BUHFOSPRSA-N
MW450.59 g/mol
LogP5.09
Rot. Bonds4

About methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6122269) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6122269
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC Namemethyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C24H22N2O3S2/c1-29-23(28)21-18-11-4-5-12-19(18)31-22(21)26-24(30)25-20(27)14-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H2,25,26,27,30)/b14-13+
InChIKeyWNOFVBBWGVRPRW-BUHFOSPRSA-N
XLogP5.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4508704
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6121994
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4993198
ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4153160
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 166635408
methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8828675
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326
methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19686177
methyl 2-(3-phenylpropylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19650127
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508602

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6122269) is methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WNOFVBBWGVRPRW-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-29-23(28)21-18-11-4-5-12-19(18)31-22(21)26-24(30)25-20(27)14-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H2,25,26,27,30)/b14-13+.
What are the key properties of methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.59 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6122269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).