ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate

C17H24N2O5S — CID 7020288

IUPACethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(C)[C@@H]1c2cccc(OC)c2OC[C@H]1CO
InChIInChI=1S/C17H24N2O5S/c1-4-23-14(21)8-18-17(25)19(2)15-11(9-20)10-24-16-12(15)6-5-7-13(16)22-3/h5-7,11,15,20H,4,8-10H2,1-3H3,(H,18,25)/t11-,15+/m1/s1
InChIKeyGSNMSGVXLXAOLE-ABAIWWIYSA-N
MW368.46 g/mol
LogP1.11
Rot. Bonds6

About ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate

ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate (PubChem CID 7020288) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate
PubChem CID7020288
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Nameethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(C)[C@@H]1c2cccc(OC)c2OC[C@H]1CO
InChIInChI=1S/C17H24N2O5S/c1-4-23-14(21)8-18-17(25)19(2)15-11(9-20)10-24-16-12(15)6-5-7-13(16)22-3/h5-7,11,15,20H,4,8-10H2,1-3H3,(H,18,25)/t11-,15+/m1/s1
InChIKeyGSNMSGVXLXAOLE-ABAIWWIYSA-N
XLogP1.11
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate
CID 30921029
4-[butyl(methyl)amino]-8-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 82188692
4-[benzyl(methyl)amino]-8-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 82188689
(2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 146630289
2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide
CID 22120707
ethyl 2-[(2,3,4-trimethoxybenzoyl)amino]acetate
CID 60816133
(3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one
CID 125476085
(3R)-3-hydroxy-8,16-dimethoxy-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-one
CID 134962846
3-[butyl(methyl)amino]-8-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 82187052
ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
CID 2211509
methyl 2-(8-methoxy-4-oxo-2,3-dihydrochromen-3-yl)acetate
CID 10922937
ethyl (2E)-2-(4-hydroxy-8-methoxy-3,4-dihydrochromen-2-ylidene)acetate
CID 102264281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate (CID 7020288) is ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate is CCOC(=O)CNC(=S)N(C)[C@@H]1c2cccc(OC)c2OC[C@H]1CO.
What is the InChIKey of ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate?
The InChIKey is GSNMSGVXLXAOLE-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-4-23-14(21)8-18-17(25)19(2)15-11(9-20)10-24-16-12(15)6-5-7-13(16)22-3/h5-7,11,15,20H,4,8-10H2,1-3H3,(H,18,25)/t11-,15+/m1/s1.
What are the key properties of ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate?
ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate has a molecular weight of 368.46 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(3R,4S)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-methylcarbamothioyl]amino]acetate is sourced from PubChem (CID 7020288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).