[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate

C21H28N2O4S — CID 18403877

IUPAC[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(CN2CCCC2)cc1OCC#CC1(O)CCSCC1
InChIInChI=1S/C21H28N2O4S/c1-22-20(24)27-18-6-5-17(16-23-10-2-3-11-23)15-19(18)26-12-4-7-21(25)8-13-28-14-9-21/h5-6,15,25H,2-3,8-14,16H2,1H3,(H,22,24)
InChIKeyUFURUYQBLZGSOB-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.64
Rot. Bonds5

About [2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate

[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate (PubChem CID 18403877) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate
PubChem CID18403877
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(CN2CCCC2)cc1OCC#CC1(O)CCSCC1
InChIInChI=1S/C21H28N2O4S/c1-22-20(24)27-18-6-5-17(16-23-10-2-3-11-23)15-19(18)26-12-4-7-21(25)8-13-28-14-9-21/h5-6,15,25H,2-3,8-14,16H2,1H3,(H,22,24)
InChIKeyUFURUYQBLZGSOB-UHFFFAOYSA-N
XLogP2.64
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate?
The IUPAC name of [2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate (CID 18403877) is [2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate?
The canonical SMILES for [2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate is CNC(=O)Oc1ccc(CN2CCCC2)cc1OCC#CC1(O)CCSCC1.
What is the InChIKey of [2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate?
The InChIKey is UFURUYQBLZGSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-22-20(24)27-18-6-5-17(16-23-10-2-3-11-23)15-19(18)26-12-4-7-21(25)8-13-28-14-9-21/h5-6,15,25H,2-3,8-14,16H2,1H3,(H,22,24).
What are the key properties of [2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate?
[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate has a molecular weight of 404.53 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 18403877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).