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

About 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

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 (PubChem CID 98631391) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	98631391
Molecular Formula	C24H34N2O4S
Molecular Weight	446.61 g/mol
Exact Mass	446.22
IUPAC Name	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
SMILES	COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](C)O
InChI	InChI=1S/C24H34N2O4S/c1-18-6-4-7-20(14-18)30-17-22-21-9-13-31-23(21)8-11-26(22)24(28)16-25(15-19(2)27)10-5-12-29-3/h4,6-7,9,13-14,19,22,27H,5,8,10-12,15-17H2,1-3H3/t19-,22+/m0/s1
InChIKey	ACBRHOSXKLKMMX-SIKLNZKXSA-N
XLogP	3.28
TPSA	62.24 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](C)O.

What is the InChIKey of 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?

The InChIKey is ACBRHOSXKLKMMX-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-18-6-4-7-20(14-18)30-17-22-21-9-13-31-23(21)8-11-26(22)24(28)16-25(15-19(2)27)10-5-12-29-3/h4,6-7,9,13-14,19,22,27H,5,8,10-12,15-17H2,1-3H3/t19-,22+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 446.61 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98631391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).