methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate

C20H25NO6S2 — CID 139966453

IUPACmethyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
SMILESCOCC[C@@H]1c2ccsc2CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C20H25NO6S2/c1-25-12-9-17-16-10-13-28-18(16)8-11-21(19(17)20(22)27-3)29(23,24)15-6-4-14(26-2)5-7-15/h4-7,10,13,17,19H,8-9,11-12H2,1-3H3/t17-,19+/m1/s1
InChIKeyVSABODWMCCCETC-MJGOQNOKSA-N
MW439.56 g/mol
LogP2.67
Rot. Bonds7

About methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate

methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate (PubChem CID 139966453) has the molecular formula C20H25NO6S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
PubChem CID139966453
Molecular FormulaC20H25NO6S2
Molecular Weight439.56 g/mol
Exact Mass439.11
IUPAC Namemethyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
SMILESCOCC[C@@H]1c2ccsc2CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C20H25NO6S2/c1-25-12-9-17-16-10-13-28-18(16)8-11-21(19(17)20(22)27-3)29(23,24)15-6-4-14(26-2)5-7-15/h4-7,10,13,17,19H,8-9,11-12H2,1-3H3/t17-,19+/m1/s1
InChIKeyVSABODWMCCCETC-MJGOQNOKSA-N
XLogP2.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
The IUPAC name of methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate (CID 139966453) is methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate.
What is the SMILES notation for methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
The canonical SMILES for methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate is COCC[C@@H]1c2ccsc2CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
The InChIKey is VSABODWMCCCETC-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H25NO6S2/c1-25-12-9-17-16-10-13-28-18(16)8-11-21(19(17)20(22)27-3)29(23,24)15-6-4-14(26-2)5-7-15/h4-7,10,13,17,19H,8-9,11-12H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate is sourced from PubChem (CID 139966453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).