(2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

C21H25NO3S — CID 93163380

IUPAC(2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCc1ccc(CN(Cc2ccccc2)C[C@H](O)COCc2ccco2)s1
InChIInChI=1S/C21H25NO3S/c1-17-9-10-21(26-17)14-22(12-18-6-3-2-4-7-18)13-19(23)15-24-16-20-8-5-11-25-20/h2-11,19,23H,12-16H2,1H3/t19-/m0/s1
InChIKeyLMMPQVBJYYPHQH-IBGZPJMESA-N
MW371.50 g/mol
LogP4.23
Rot. Bonds10

About (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

(2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 93163380) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
PubChem CID93163380
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name(2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCc1ccc(CN(Cc2ccccc2)C[C@H](O)COCc2ccco2)s1
InChIInChI=1S/C21H25NO3S/c1-17-9-10-21(26-17)14-22(12-18-6-3-2-4-7-18)13-19(23)15-24-16-20-8-5-11-25-20/h2-11,19,23H,12-16H2,1H3/t19-/m0/s1
InChIKeyLMMPQVBJYYPHQH-IBGZPJMESA-N
XLogP4.23
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol with MolForge

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Related Compounds

1-(dibenzylamino)-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682210
(2S)-1-(furan-2-ylmethoxy)-3-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 93163676
1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007135
1-[benzyl(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682208
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93146968
(2R)-1-(furan-2-ylmethoxy)-3-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98628427
(2R)-1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93160909
1-[benzyl(furan-2-ylmethyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 55346175
1-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007562
1-(furan-2-ylmethoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 46006706
(2R)-1-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164063
[(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93163364

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 93163380) is (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is Cc1ccc(CN(Cc2ccccc2)C[C@H](O)COCc2ccco2)s1.
What is the InChIKey of (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The InChIKey is LMMPQVBJYYPHQH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO3S/c1-17-9-10-21(26-17)14-22(12-18-6-3-2-4-7-18)13-19(23)15-24-16-20-8-5-11-25-20/h2-11,19,23H,12-16H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
(2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 371.50 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 93163380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).