[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H20N2O4S — CID 7835302

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)[C@H](OC(=O)c1csc2c1CCCC2)C(=O)NC(N)=O
InChIInChI=1S/C15H20N2O4S/c1-8(2)12(13(18)17-15(16)20)21-14(19)10-7-22-11-6-4-3-5-9(10)11/h7-8,12H,3-6H2,1-2H3,(H3,16,17,18,20)/t12-/m0/s1
InChIKeyLPWUMMXSZJXUSV-LBPRGKRZSA-N
MW324.40 g/mol
LogP2.00
Rot. Bonds4

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835302) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7835302
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)[C@H](OC(=O)c1csc2c1CCCC2)C(=O)NC(N)=O
InChIInChI=1S/C15H20N2O4S/c1-8(2)12(13(18)17-15(16)20)21-14(19)10-7-22-11-6-4-3-5-9(10)11/h7-8,12H,3-6H2,1-2H3,(H3,16,17,18,20)/t12-/m0/s1
InChIKeyLPWUMMXSZJXUSV-LBPRGKRZSA-N
XLogP2.00
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835278
[(2R)-1-amino-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835295
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987711
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55422104
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987647
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830679
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835273
4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 13308348
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
N-(3-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43016539
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835302) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)[C@H](OC(=O)c1csc2c1CCCC2)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LPWUMMXSZJXUSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-8(2)12(13(18)17-15(16)20)21-14(19)10-7-22-11-6-4-3-5-9(10)11/h7-8,12H,3-6H2,1-2H3,(H3,16,17,18,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).