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

C29H36N2O3S — CID 93220649

IUPAC2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C29H36N2O3S/c1-21(2)30(18-24(32)17-23-9-5-4-6-10-23)19-29(33)31-14-12-28-26(13-15-35-28)27(31)20-34-25-11-7-8-22(3)16-25/h4-11,13,15-16,21,24,27,32H,12,14,17-20H2,1-3H3/t24-,27-/m1/s1
InChIKeyQJWASZDUTMMKQO-SHQCIBLASA-N
MW492.69 g/mol
LogP4.88
Rot. Bonds10

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

2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220649) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID93220649
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC Name2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C29H36N2O3S/c1-21(2)30(18-24(32)17-23-9-5-4-6-10-23)19-29(33)31-14-12-28-26(13-15-35-28)27(31)20-34-25-11-7-8-22(3)16-25/h4-11,13,15-16,21,24,27,32H,12,14,17-20H2,1-3H3/t24-,27-/m1/s1
InChIKeyQJWASZDUTMMKQO-SHQCIBLASA-N
XLogP4.88
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-hydroxypropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129427102
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-[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-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220711
2-[(2-hydroxy-2-phenylethyl)-propan-2-ylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46027015
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
2-[cyclopropyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220664
2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220697
2-[[(2S)-2-hydroxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98631100
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
2-[[(2S)-2-hydroxypropyl]-(3-methoxypropyl)amino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98631391
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220649) is 2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-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-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)Cc2ccccc2)C(C)C)c1.
What is the InChIKey of 2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is QJWASZDUTMMKQO-SHQCIBLASA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-21(2)30(18-24(32)17-23-9-5-4-6-10-23)19-29(33)31-14-12-28-26(13-15-35-28)27(31)20-34-25-11-7-8-22(3)16-25/h4-11,13,15-16,21,24,27,32H,12,14,17-20H2,1-3H3/t24-,27-/m1/s1.
What are the key properties of 2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 492.69 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hydroxy-3-phenylpropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).