ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H26N2O3S2 — CID 8729529

IUPACethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC[C@@H]2CCCO2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C18H26N2O3S2/c1-3-22-17(21)15-13-7-6-11(2)9-14(13)25-16(15)20-18(24)19-10-12-5-4-8-23-12/h11-12H,3-10H2,1-2H3,(H2,19,20,24)/t11-,12+/m1/s1
InChIKeyVRQLVJLGXGTNEB-NEPJUHHUSA-N
MW382.55 g/mol
LogP3.52
Rot. Bonds5

About ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8729529) has the molecular formula C18H26N2O3S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8729529
Molecular FormulaC18H26N2O3S2
Molecular Weight382.55 g/mol
Exact Mass382.14
IUPAC Nameethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC[C@@H]2CCCO2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C18H26N2O3S2/c1-3-22-17(21)15-13-7-6-11(2)9-14(13)25-16(15)20-18(24)19-10-12-5-4-8-23-12/h11-12H,3-10H2,1-2H3,(H2,19,20,24)/t11-,12+/m1/s1
InChIKeyVRQLVJLGXGTNEB-NEPJUHHUSA-N
XLogP3.52
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729490
diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate
CID 27522355
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
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
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4692033
ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283082
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
propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2164950

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8729529) is ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC[C@@H]2CCCO2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VRQLVJLGXGTNEB-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H26N2O3S2/c1-3-22-17(21)15-13-7-6-11(2)9-14(13)25-16(15)20-18(24)19-10-12-5-4-8-23-12/h11-12H,3-10H2,1-2H3,(H2,19,20,24)/t11-,12+/m1/s1.
What are the key properties of ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8729529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).