methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO4S — CID 1371398

IUPACmethyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2
InChIInChI=1S/C21H25NO4S/c1-4-16(26-14-8-6-5-7-9-14)19(23)22-20-18(21(24)25-3)15-11-10-13(2)12-17(15)27-20/h5-9,13,16H,4,10-12H2,1-3H3,(H,22,23)/t13-,16+/m1/s1
InChIKeyXRJBPRIMJKEHED-CJNGLKHVSA-N
MW387.50 g/mol
LogP4.46
Rot. Bonds6

About methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1371398) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1371398
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namemethyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2
InChIInChI=1S/C21H25NO4S/c1-4-16(26-14-8-6-5-7-9-14)19(23)22-20-18(21(24)25-3)15-11-10-13(2)12-17(15)27-20/h5-9,13,16H,4,10-12H2,1-3H3,(H,22,23)/t13-,16+/m1/s1
InChIKeyXRJBPRIMJKEHED-CJNGLKHVSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1221493
methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219248
methyl 2-[(2,2-diphenylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4133244
methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40642354
methyl 2-[2-(4-phenylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073336
methyl 2-[2-(4-phenylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17073331
methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7028748
methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19675356
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845
propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111315
methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970078
methyl (6S)-2-[(2-ethylsulfanylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7578476

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1371398) is methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2.
What is the InChIKey of methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XRJBPRIMJKEHED-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-16(26-14-8-6-5-7-9-14)19(23)22-20-18(21(24)25-3)15-11-10-13(2)12-17(15)27-20/h5-9,13,16H,4,10-12H2,1-3H3,(H,22,23)/t13-,16+/m1/s1.
What are the key properties of methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1371398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).