ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H24N2O2S2 — CID 8729490

IUPACethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(C)C)sc2c1CC[C@H](C)C2
InChIInChI=1S/C16H24N2O2S2/c1-5-20-15(19)13-11-7-6-10(4)8-12(11)22-14(13)18-16(21)17-9(2)3/h9-10H,5-8H2,1-4H3,(H2,17,18,21)/t10-/m0/s1
InChIKeyVXASETGUEGHMGV-JTQLQIEISA-N
MW340.51 g/mol
LogP3.74
Rot. Bonds4

About ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8729490) has the molecular formula C16H24N2O2S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8729490
Molecular FormulaC16H24N2O2S2
Molecular Weight340.51 g/mol
Exact Mass340.13
IUPAC Nameethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(C)C)sc2c1CC[C@H](C)C2
InChIInChI=1S/C16H24N2O2S2/c1-5-20-15(19)13-11-7-6-10(4)8-12(11)22-14(13)18-16(21)17-9(2)3/h9-10H,5-8H2,1-4H3,(H2,17,18,21)/t10-/m0/s1
InChIKeyVXASETGUEGHMGV-JTQLQIEISA-N
XLogP3.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049579
ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729529
ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5054506
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2853809
ethyl (6R)-6-methyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163947
ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6362842

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8729490) is ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(C)C)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VXASETGUEGHMGV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H24N2O2S2/c1-5-20-15(19)13-11-7-6-10(4)8-12(11)22-14(13)18-16(21)17-9(2)3/h9-10H,5-8H2,1-4H3,(H2,17,18,21)/t10-/m0/s1.
What are the key properties of ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 340.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8729490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).