methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate

C20H23NO4S — CID 17428105

IUPACmethyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(O)CNC2CCSc3ccccc32)c1
InChIInChI=1S/C20H23NO4S/c1-24-20(23)14-5-4-6-16(11-14)25-13-15(22)12-21-18-9-10-26-19-8-3-2-7-17(18)19/h2-8,11,15,18,21-22H,9-10,12-13H2,1H3
InChIKeyRLDRZNFCDRBODY-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.04
Rot. Bonds7

About methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate

methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate (PubChem CID 17428105) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate
PubChem CID17428105
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namemethyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(O)CNC2CCSc3ccccc32)c1
InChIInChI=1S/C20H23NO4S/c1-24-20(23)14-5-4-6-16(11-14)25-13-15(22)12-21-18-9-10-26-19-8-3-2-7-17(18)19/h2-8,11,15,18,21-22H,9-10,12-13H2,1H3
InChIKeyRLDRZNFCDRBODY-UHFFFAOYSA-N
XLogP3.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate with MolForge

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Related Compounds

1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone
CID 40730913
3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol
CID 60658466
(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 97063818
N-(2-phenoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 166197136
methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 7998324
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(3-methylphenoxy)acetamide
CID 18193172
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1,1-difluoropropan-2-ol
CID 103787915
methyl 3-(2-hydroxy-2-phenylethoxy)benzoate
CID 109414098
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile
CID 60658495
3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133817
3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133818
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate (CID 17428105) is methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate is COC(=O)c1cccc(OCC(O)CNC2CCSc3ccccc32)c1.
What is the InChIKey of methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate?
The InChIKey is RLDRZNFCDRBODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-24-20(23)14-5-4-6-16(11-14)25-13-15(22)12-21-18-9-10-26-19-8-3-2-7-17(18)19/h2-8,11,15,18,21-22H,9-10,12-13H2,1H3.
What are the key properties of methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate?
methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate has a molecular weight of 373.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 17428105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).