(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol

C19H25NO5S2 — CID 124765100

IUPAC(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)CN(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25NO5S2/c1-24-17-4-6-18(7-5-17)25-13-16(21)11-20(12-19-3-2-9-26-19)15-8-10-27(22,23)14-15/h2-7,9,15-16,21H,8,10-14H2,1H3/t15-,16-/m0/s1
InChIKeyVWALKEUMXHXLIM-HOTGVXAUSA-N
MW411.55 g/mol
LogP2.19
Rot. Bonds9

About (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol

(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 124765100) has the molecular formula C19H25NO5S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID124765100
Molecular FormulaC19H25NO5S2
Molecular Weight411.55 g/mol
Exact Mass411.12
IUPAC Name(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)CN(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25NO5S2/c1-24-17-4-6-18(7-5-17)25-13-16(21)11-20(12-19-3-2-9-26-19)15-8-10-27(22,23)14-15/h2-7,9,15-16,21H,8,10-14H2,1H3/t15-,16-/m0/s1
InChIKeyVWALKEUMXHXLIM-HOTGVXAUSA-N
XLogP2.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124764964
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124765204
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 7123427
(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 39834870
(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 39834866
1-[2-methoxyethyl(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 46006985
[(2R)-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 93147255
N-(1,1-dioxothiolan-3-yl)-2-[(4-methoxyphenyl)methyl-(1-thiophen-2-ylpropan-2-yl)amino]-N-methylacetamide
CID 24587589
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxy-N-(thiophen-2-ylmethyl)benzamide
CID 3830726
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 51981265
1-(dicyclohexylamino)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 53314392

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol (CID 124765100) is (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OC[C@@H](O)CN(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is VWALKEUMXHXLIM-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25NO5S2/c1-24-17-4-6-18(7-5-17)25-13-16(21)11-20(12-19-3-2-9-26-19)15-8-10-27(22,23)14-15/h2-7,9,15-16,21H,8,10-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 411.55 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 124765100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).