ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H23F2NO7S2 — CID 2539537

IUPACethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H23F2NO7S2/c1-3-31-21(28)18-15-9-4-12(2)10-16(15)33-19(18)25-17(26)11-32-20(27)13-5-7-14(8-6-13)34(29,30)22(23)24/h5-8,12,22H,3-4,9-11H2,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyKLBMTOXSFDMQKG-LBPRGKRZSA-N
MW515.56 g/mol
LogP3.84
Rot. Bonds8

About ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2539537) has the molecular formula C22H23F2NO7S2 and a molecular weight of 515.56 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2539537
Molecular FormulaC22H23F2NO7S2
Molecular Weight515.56 g/mol
Exact Mass515.09
IUPAC Nameethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H23F2NO7S2/c1-3-31-21(28)18-15-9-4-12(2)10-16(15)33-19(18)25-17(26)11-32-20(27)13-5-7-14(8-6-13)34(29,30)22(23)24/h5-8,12,22H,3-4,9-11H2,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyKLBMTOXSFDMQKG-LBPRGKRZSA-N
XLogP3.84
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4832638
[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2435282
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 40613498
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2689464
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880
[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776997
ethyl (6S)-6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991088

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2539537) is ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KLBMTOXSFDMQKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23F2NO7S2/c1-3-31-21(28)18-15-9-4-12(2)10-16(15)33-19(18)25-17(26)11-32-20(27)13-5-7-14(8-6-13)34(29,30)22(23)24/h5-8,12,22H,3-4,9-11H2,1-2H3,(H,25,26)/t12-/m0/s1.
What are the key properties of ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 515.56 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2539537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).