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

C19H21NO5S2 — CID 57030008

IUPACmethyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
SMILESC=C[C@H]1c2ccsc2CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C19H21NO5S2/c1-4-15-16-10-12-26-17(16)9-11-20(18(15)19(21)25-3)27(22,23)14-7-5-13(24-2)6-8-14/h4-8,10,12,15,18H,1,9,11H2,2-3H3/t15-,18-/m0/s1
InChIKeyKBCWQOMVLJVJSR-YJBOKZPZSA-N
MW407.51 g/mol
LogP2.81
Rot. Bonds5

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

methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate (PubChem CID 57030008) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
PubChem CID57030008
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Namemethyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
SMILESC=C[C@H]1c2ccsc2CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C19H21NO5S2/c1-4-15-16-10-12-26-17(16)9-11-20(18(15)19(21)25-3)27(22,23)14-7-5-13(24-2)6-8-14/h4-8,10,12,15,18H,1,9,11H2,2-3H3/t15-,18-/m0/s1
InChIKeyKBCWQOMVLJVJSR-YJBOKZPZSA-N
XLogP2.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 57051372
N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 20577813
(4S)-5-(4-methoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 38259146
(4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid
CID 139966501
(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
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
(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-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565495
methyl 5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565269

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
The IUPAC name of methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate (CID 57030008) is methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate.
What is the SMILES notation for methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
The canonical SMILES for methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate is C=C[C@H]1c2ccsc2CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
The InChIKey is KBCWQOMVLJVJSR-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-4-15-16-10-12-26-17(16)9-11-20(18(15)19(21)25-3)27(22,23)14-7-5-13(24-2)6-8-14/h4-8,10,12,15,18H,1,9,11H2,2-3H3/t15-,18-/m0/s1.
What are the key properties of methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate?
methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate is sourced from PubChem (CID 57030008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).