methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate

C27H30N2O5S2 — CID 98143772

IUPACmethyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)cc1
InChIInChI=1S/C27H30N2O5S2/c1-26(2)13-18-14-27(3,15-26)16-29(18)36(32,33)19-11-9-17(10-12-19)24(30)28-22-20-7-5-6-8-21(20)35-23(22)25(31)34-4/h5-12,18H,13-16H2,1-4H3,(H,28,30)/t18-,27+/m0/s1
InChIKeyKYANIQHCBUFHEM-XRHLQHRESA-N
MW526.68 g/mol
LogP5.53
Rot. Bonds5

About methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 98143772) has the molecular formula C27H30N2O5S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID98143772
Molecular FormulaC27H30N2O5S2
Molecular Weight526.68 g/mol
Exact Mass526.16
IUPAC Namemethyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)cc1
InChIInChI=1S/C27H30N2O5S2/c1-26(2)13-18-14-27(3,15-26)16-29(18)36(32,33)19-11-9-17(10-12-19)24(30)28-22-20-7-5-6-8-21(20)35-23(22)25(31)34-4/h5-12,18H,13-16H2,1-4H3,(H,28,30)/t18-,27+/m0/s1
InChIKeyKYANIQHCBUFHEM-XRHLQHRESA-N
XLogP5.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate (CID 98143772) is methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)cc1.
What is the InChIKey of methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is KYANIQHCBUFHEM-XRHLQHRESA-N. The full InChI is InChI=1S/C27H30N2O5S2/c1-26(2)13-18-14-27(3,15-26)16-29(18)36(32,33)19-11-9-17(10-12-19)24(30)28-22-20-7-5-6-8-21(20)35-23(22)25(31)34-4/h5-12,18H,13-16H2,1-4H3,(H,28,30)/t18-,27+/m0/s1.
What are the key properties of methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 526.68 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 98143772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).