methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H28N2O2S2 — CID 2957404

IUPACmethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCCC2=CCCCC2)sc2c1CCC(C)C2
InChIInChI=1S/C20H28N2O2S2/c1-13-8-9-15-16(12-13)26-18(17(15)19(23)24-2)22-20(25)21-11-10-14-6-4-3-5-7-14/h6,13H,3-5,7-12H2,1-2H3,(H2,21,22,25)
InChIKeyVWJWAQBMBAJNEE-UHFFFAOYSA-N
MW392.59 g/mol
LogP4.84
Rot. Bonds5

About methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2957404) has the molecular formula C20H28N2O2S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2957404
Molecular FormulaC20H28N2O2S2
Molecular Weight392.59 g/mol
Exact Mass392.16
IUPAC Namemethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCCC2=CCCCC2)sc2c1CCC(C)C2
InChIInChI=1S/C20H28N2O2S2/c1-13-8-9-15-16(12-13)26-18(17(15)19(23)24-2)22-20(25)21-11-10-14-6-4-3-5-7-14/h6,13H,3-5,7-12H2,1-2H3,(H2,21,22,25)
InChIKeyVWJWAQBMBAJNEE-UHFFFAOYSA-N
XLogP4.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651066
4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid
CID 19649063
methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid
CID 19649127
methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259125
methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652609
methyl (6S)-6-methyl-2-(pyridin-3-ylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40576498
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19649665
methyl 2-[(2-hydroxy-4-methylphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17381175
methyl 6-methyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3256829
methyl 2-[2-(4-fluorophenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19649762

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2957404) is methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)NCCC2=CCCCC2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VWJWAQBMBAJNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S2/c1-13-8-9-15-16(12-13)26-18(17(15)19(23)24-2)22-20(25)21-11-10-14-6-4-3-5-7-14/h6,13H,3-5,7-12H2,1-2H3,(H2,21,22,25).
What are the key properties of methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 392.59 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2957404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).