methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate

C17H19NO4S3 — CID 99884215

IUPACmethyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCS[C@@H](c2ccccc2)CC1
InChIInChI=1S/C17H19NO4S3/c1-22-17(19)16-15(8-11-24-16)25(20,21)18-9-7-14(23-12-10-18)13-5-3-2-4-6-13/h2-6,8,11,14H,7,9-10,12H2,1H3/t14-/m1/s1
InChIKeyVUCGEOAEUHGQQE-CQSZACIVSA-N
MW397.54 g/mol
LogP3.40
Rot. Bonds4

About methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate

methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate (PubChem CID 99884215) has the molecular formula C17H19NO4S3 and a molecular weight of 397.54 g/mol. Its IUPAC name is methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
PubChem CID99884215
Molecular FormulaC17H19NO4S3
Molecular Weight397.54 g/mol
Exact Mass397.05
IUPAC Namemethyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCS[C@@H](c2ccccc2)CC1
InChIInChI=1S/C17H19NO4S3/c1-22-17(19)16-15(8-11-24-16)25(20,21)18-9-7-14(23-12-10-18)13-5-3-2-4-6-13/h2-6,8,11,14H,7,9-10,12H2,1H3/t14-/m1/s1
InChIKeyVUCGEOAEUHGQQE-CQSZACIVSA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120767141
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629604
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 73169058
methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 71809152
methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 104975164
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 16813267

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate (CID 99884215) is methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCS[C@@H](c2ccccc2)CC1.
What is the InChIKey of methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate?
The InChIKey is VUCGEOAEUHGQQE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19NO4S3/c1-22-17(19)16-15(8-11-24-16)25(20,21)18-9-7-14(23-12-10-18)13-5-3-2-4-6-13/h2-6,8,11,14H,7,9-10,12H2,1H3/t14-/m1/s1.
What are the key properties of methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate?
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 99884215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).