(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol

C21H27NO4S — CID 97063818

IUPAC(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)CN[C@@H]2CCSc3ccccc32)cc1OC
InChIInChI=1S/C21H27NO4S/c1-24-19-8-7-15(11-20(19)25-2)13-26-14-16(23)12-22-18-9-10-27-21-6-4-3-5-17(18)21/h3-8,11,16,18,22-23H,9-10,12-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyLNZOZEAGCKMUBA-FUHWJXTLSA-N
MW389.52 g/mol
LogP3.41
Rot. Bonds9

About (2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol

(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol (PubChem CID 97063818) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is (2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
PubChem CID97063818
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)CN[C@@H]2CCSc3ccccc32)cc1OC
InChIInChI=1S/C21H27NO4S/c1-24-19-8-7-15(11-20(19)25-2)13-26-14-16(23)12-22-18-9-10-27-21-6-4-3-5-17(18)21/h3-8,11,16,18,22-23H,9-10,12-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyLNZOZEAGCKMUBA-FUHWJXTLSA-N
XLogP3.41
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol
CID 60658466
methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate
CID 17428105
3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one
CID 45352940
1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone
CID 40730913
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120879
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1,1-difluoropropan-2-ol
CID 103787915
N-(2-phenoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 166197136
N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103775877
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 2082356
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7678552
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
CID 94180732

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol (CID 97063818) is (2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol is COc1ccc(COC[C@@H](O)CN[C@@H]2CCSc3ccccc32)cc1OC.
What is the InChIKey of (2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
The InChIKey is LNZOZEAGCKMUBA-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-24-19-8-7-15(11-20(19)25-2)13-26-14-16(23)12-22-18-9-10-27-21-6-4-3-5-17(18)21/h3-8,11,16,18,22-23H,9-10,12-14H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol has a molecular weight of 389.52 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 97063818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).