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

C22H29NO5S2 — CID 57051372

IUPACmethyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CCC(C)C)c2ccsc2CCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H29NO5S2/c1-15(2)5-10-19-18-12-14-29-20(18)11-13-23(21(19)22(24)28-4)30(25,26)17-8-6-16(27-3)7-9-17/h6-9,12,14-15,19,21H,5,10-11,13H2,1-4H3/t19-,21-/m0/s1
InChIKeyNMFAXFWYDGTFPS-FPOVZHCZSA-N
MW451.61 g/mol
LogP4.07
Rot. Bonds7

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

methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate (PubChem CID 57051372) has the molecular formula C22H29NO5S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
PubChem CID57051372
Molecular FormulaC22H29NO5S2
Molecular Weight451.61 g/mol
Exact Mass451.15
IUPAC Namemethyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CCC(C)C)c2ccsc2CCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H29NO5S2/c1-15(2)5-10-19-18-12-14-29-20(18)11-13-23(21(19)22(24)28-4)30(25,26)17-8-6-16(27-3)7-9-17/h6-9,12,14-15,19,21H,5,10-11,13H2,1-4H3/t19-,21-/m0/s1
InChIKeyNMFAXFWYDGTFPS-FPOVZHCZSA-N
XLogP4.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 139966453
methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 57030008
N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 20577813
(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 57016021
(4S)-5-(4-methoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 38259146
(4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 139966455
methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate
CID 139966482
methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565484
methyl 5-(4-bromophenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565449
methyl 5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565495
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpentanamide
CID 25465668
4-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-N-methylbenzamide
CID 51263474

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
The IUPAC name of methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate (CID 57051372) is methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate.
What is the SMILES notation for methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
The canonical SMILES for methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate is COC(=O)[C@@H]1[C@@H](CCC(C)C)c2ccsc2CCN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
The InChIKey is NMFAXFWYDGTFPS-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H29NO5S2/c1-15(2)5-10-19-18-12-14-29-20(18)11-13-23(21(19)22(24)28-4)30(25,26)17-8-6-16(27-3)7-9-17/h6-9,12,14-15,19,21H,5,10-11,13H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate is sourced from PubChem (CID 57051372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).