2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C30H38N2O4S — CID 98631186

IUPAC2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C30H38N2O4S/c1-3-14-31(18-25(33)21-35-20-24-9-5-4-6-10-24)19-30(34)32-15-12-29-27(13-16-37-29)28(32)22-36-26-11-7-8-23(2)17-26/h4-11,13,16-17,25,28,33H,3,12,14-15,18-22H2,1-2H3/t25-,28+/m0/s1
InChIKeyDTCUENQOUKSSKX-LBNVMWSVSA-N
MW522.71 g/mol
LogP4.85
Rot. Bonds13

About 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 98631186) has the molecular formula C30H38N2O4S and a molecular weight of 522.71 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID98631186
Molecular FormulaC30H38N2O4S
Molecular Weight522.71 g/mol
Exact Mass522.26
IUPAC Name2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C30H38N2O4S/c1-3-14-31(18-25(33)21-35-20-24-9-5-4-6-10-24)19-30(34)32-15-12-29-27(13-16-37-29)28(32)22-36-26-11-7-8-23(2)17-26/h4-11,13,16-17,25,28,33H,3,12,14-15,18-22H2,1-2H3/t25-,28+/m0/s1
InChIKeyDTCUENQOUKSSKX-LBNVMWSVSA-N
XLogP4.85
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone
CID 93220771
2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42843389
2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026771
1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone
CID 93220861
2-[ethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42843338
2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42843333
1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-propylamino]ethanone
CID 93220785
2-[[(2R)-2-hydroxypentyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220269
2-[cyclopropylmethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220698
2-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220658
2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129421093
2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220442

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 98631186) is 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COCc1ccccc1.
What is the InChIKey of 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is DTCUENQOUKSSKX-LBNVMWSVSA-N. The full InChI is InChI=1S/C30H38N2O4S/c1-3-14-31(18-25(33)21-35-20-24-9-5-4-6-10-24)19-30(34)32-15-12-29-27(13-16-37-29)28(32)22-36-26-11-7-8-23(2)17-26/h4-11,13,16-17,25,28,33H,3,12,14-15,18-22H2,1-2H3/t25-,28+/m0/s1.
What are the key properties of 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 522.71 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 98631186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).