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

C23H32N2O3S — CID 129427102

IUPAC2-[[(2S)-2-hydroxypropyl]-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](C)O)C(C)C)c1
InChIInChI=1S/C23H32N2O3S/c1-16(2)24(13-18(4)26)14-23(27)25-10-8-22-20(9-11-29-22)21(25)15-28-19-7-5-6-17(3)12-19/h5-7,9,11-12,16,18,21,26H,8,10,13-15H2,1-4H3/t18-,21+/m0/s1
InChIKeyNZFDXCJNOZNJFR-GHTZIAJQSA-N
MW416.59 g/mol
LogP3.65
Rot. Bonds8

About 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

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 (PubChem CID 129427102) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxypropyl]-propan-2-ylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID129427102
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name2-[[(2S)-2-hydroxypropyl]-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](C)O)C(C)C)c1
InChIInChI=1S/C23H32N2O3S/c1-16(2)24(13-18(4)26)14-23(27)25-10-8-22-20(9-11-29-22)21(25)15-28-19-7-5-6-17(3)12-19/h5-7,9,11-12,16,18,21,26H,8,10,13-15H2,1-4H3/t18-,21+/m0/s1
InChIKeyNZFDXCJNOZNJFR-GHTZIAJQSA-N
XLogP3.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[[(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-[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-[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-[(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-[[(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-[cyclopropyl-[(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 93220667
N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 93167582

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H](C)O)C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is NZFDXCJNOZNJFR-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-16(2)24(13-18(4)26)14-23(27)25-10-8-22-20(9-11-29-22)21(25)15-28-19-7-5-6-17(3)12-19/h5-7,9,11-12,16,18,21,26H,8,10,13-15H2,1-4H3/t18-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129427102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).