1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone

C20H23NO3S — CID 40730913

IUPAC1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@H](O)CN[C@@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C20H23NO3S/c1-14(22)15-6-8-17(9-7-15)24-13-16(23)12-21-19-10-11-25-20-5-3-2-4-18(19)20/h2-9,16,19,21,23H,10-13H2,1H3/t16-,19-/m1/s1
InChIKeyIGXCQQDIYZWPOD-VQIMIIECSA-N
MW357.48 g/mol
LogP3.46
Rot. Bonds7

About 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone

1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 40730913) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID40730913
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@H](O)CN[C@@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C20H23NO3S/c1-14(22)15-6-8-17(9-7-15)24-13-16(23)12-21-19-10-11-25-20-5-3-2-4-18(19)20/h2-9,16,19,21,23H,10-13H2,1H3/t16-,19-/m1/s1
InChIKeyIGXCQQDIYZWPOD-VQIMIIECSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone with MolForge

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Related Compounds

methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate
CID 17428105
3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol
CID 60658466
(2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 41037695
N-(2-phenoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 166197136
1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride
CID 122714551
(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 97063818
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1,1-difluoropropan-2-ol
CID 103787915
N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 112800989
1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7125575
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
2-(4-chlorophenoxy)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 7678588
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile
CID 60658495

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone (CID 40730913) is 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccc(OC[C@H](O)CN[C@@H]2CCSc3ccccc32)cc1.
What is the InChIKey of 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is IGXCQQDIYZWPOD-VQIMIIECSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14(22)15-6-8-17(9-7-15)24-13-16(23)12-21-19-10-11-25-20-5-3-2-4-18(19)20/h2-9,16,19,21,23H,10-13H2,1H3/t16-,19-/m1/s1.
What are the key properties of 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 357.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 40730913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).