[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H26N2O4S — CID 7652323

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C18H26N2O4S/c1-10(15(21)20-17(23)19-5)24-16(22)14-9-11-8-12(18(2,3)4)6-7-13(11)25-14/h9-10,12H,6-8H2,1-5H3,(H2,19,20,21,23)/t10-,12+/m1/s1
InChIKeyLNKLFZWCJOIQQR-PWSUYJOCSA-N
MW366.48 g/mol
LogP2.90
Rot. Bonds3

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7652323) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7652323
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C18H26N2O4S/c1-10(15(21)20-17(23)19-5)24-16(22)14-9-11-8-12(18(2,3)4)6-7-13(11)25-14/h9-10,12H,6-8H2,1-5H3,(H2,19,20,21,23)/t10-,12+/m1/s1
InChIKeyLNKLFZWCJOIQQR-PWSUYJOCSA-N
XLogP2.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652335
[(2S)-1-amino-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652336
[(2S)-1-amino-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652339
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 15945194
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8881990
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951209
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8949100
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984775
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984777
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
[2-(carbamoylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652308
methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23831894

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7652323) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is LNKLFZWCJOIQQR-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-10(15(21)20-17(23)19-5)24-16(22)14-9-11-8-12(18(2,3)4)6-7-13(11)25-14/h9-10,12H,6-8H2,1-5H3,(H2,19,20,21,23)/t10-,12+/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 366.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7652323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).