S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate

C18H23NO4S3 — CID 102255642

IUPACS-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate
SMILESCOc1ccc([C@@H](CC(=O)SC(C)(C)C)NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H23NO4S3/c1-18(2,3)25-16(20)12-15(13-7-9-14(23-4)10-8-13)19-26(21,22)17-6-5-11-24-17/h5-11,15,19H,12H2,1-4H3/t15-/m1/s1
InChIKeyPMECZJDLWYHNBY-OAHLLOKOSA-N
MW413.59 g/mol
LogP4.22
Rot. Bonds7

About S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate

S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate (PubChem CID 102255642) has the molecular formula C18H23NO4S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate.

Molecular Properties

Compound NameS-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate
PubChem CID102255642
Molecular FormulaC18H23NO4S3
Molecular Weight413.59 g/mol
Exact Mass413.08
IUPAC NameS-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate
SMILESCOc1ccc([C@@H](CC(=O)SC(C)(C)C)NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H23NO4S3/c1-18(2,3)25-16(20)12-15(13-7-9-14(23-4)10-8-13)19-26(21,22)17-6-5-11-24-17/h5-11,15,19H,12H2,1-4H3/t15-/m1/s1
InChIKeyPMECZJDLWYHNBY-OAHLLOKOSA-N
XLogP4.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 7095151
(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 8831032
3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 45468993
1-(4-methoxyphenyl)-N-methyl-2-thiophen-2-ylsulfonylethanamine
CID 64645996
methyl 3-[(4-methoxyphenyl)sulfonylamino]-3-thiophen-2-ylpropanoate
CID 46514642
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 92674510
[4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate
CID 23633403
N-tert-butyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133241816
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
CID 112509655
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiophene-2-sulfonamide
CID 7028776
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
N-butyl-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 5124030

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate?
The IUPAC name of S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate (CID 102255642) is S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate.
What is the SMILES notation for S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate?
The canonical SMILES for S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate is COc1ccc([C@@H](CC(=O)SC(C)(C)C)NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate?
The InChIKey is PMECZJDLWYHNBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23NO4S3/c1-18(2,3)25-16(20)12-15(13-7-9-14(23-4)10-8-13)19-26(21,22)17-6-5-11-24-17/h5-11,15,19H,12H2,1-4H3/t15-/m1/s1.
What are the key properties of S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate?
S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate has a molecular weight of 413.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate is sourced from PubChem (CID 102255642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).