1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate

C20H31N5O6S — CID 166770573

IUPAC1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate
SMILESCC(C)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)OC(C)S)c1
InChIInChI=1S/C20H31N5O6S/c1-14(2)22-7-8-23-20(27)16-5-4-6-17(11-16)30-12-18(24-25-21)29-10-9-28-13-19(26)31-15(3)32/h4-6,11,14-15,18,22,32H,7-10,12-13H2,1-3H3,(H,23,27)
InChIKeyYZFKHJBYKXQYNO-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.28
Rot. Bonds16

About 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate

1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate (PubChem CID 166770573) has the molecular formula C20H31N5O6S and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Name1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate
PubChem CID166770573
Molecular FormulaC20H31N5O6S
Molecular Weight469.56 g/mol
Exact Mass469.20
IUPAC Name1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate
SMILESCC(C)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)OC(C)S)c1
InChIInChI=1S/C20H31N5O6S/c1-14(2)22-7-8-23-20(27)16-5-4-6-17(11-16)30-12-18(24-25-21)29-10-9-28-13-19(26)31-15(3)32/h4-6,11,14-15,18,22,32H,7-10,12-13H2,1-3H3,(H,23,27)
InChIKeyYZFKHJBYKXQYNO-UHFFFAOYSA-N
XLogP2.28
TPSA143.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate 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

3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 159308381
3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide
CID 164792384
3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155048686
3-[2-amino-2-[2-(2-oxopropoxy)ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 153336638
3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid
CID 59771771
N-(2-aminoethyl)-3-(2-azido-2-ethoxyethoxy)benzamide
CID 90399776
3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 156841690
3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide
CID 168756251
(2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 163824091
N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide
CID 155048689
1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
CID 137418489
CID 153336637
CID 153336637

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate?
The IUPAC name of 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate (CID 166770573) is 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate is CC(C)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)OC(C)S)c1.
What is the InChIKey of 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate?
The InChIKey is YZFKHJBYKXQYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O6S/c1-14(2)22-7-8-23-20(27)16-5-4-6-17(11-16)30-12-18(24-25-21)29-10-9-28-13-19(26)31-15(3)32/h4-6,11,14-15,18,22,32H,7-10,12-13H2,1-3H3,(H,23,27).
What are the key properties of 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate?
1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate has a molecular weight of 469.56 g/mol, XLogP of 2.28, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 166770573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).