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

About 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

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 (PubChem CID 93220667) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	93220667
Molecular Formula	C26H34N2O4S
Molecular Weight	470.64 g/mol
Exact Mass	470.22
IUPAC Name	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
SMILES	C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C1CC1
InChI	InChI=1S/C26H34N2O4S/c1-3-12-31-17-21(29)15-27(20-7-8-20)16-26(30)28-11-9-25-23(10-13-33-25)24(28)18-32-22-6-4-5-19(2)14-22/h3-6,10,13-14,20-21,24,29H,1,7-9,11-12,15-18H2,2H3/t21-,24+/m0/s1
InChIKey	FATNKPJJLDJODW-XUZZJYLKSA-N
XLogP	3.59
TPSA	62.24 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C1CC1.

What is the InChIKey of 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?

The InChIKey is FATNKPJJLDJODW-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-3-12-31-17-21(29)15-27(20-7-8-20)16-26(30)28-11-9-25-23(10-13-33-25)24(28)18-32-22-6-4-5-19(2)14-22/h3-6,10,13-14,20-21,24,29H,1,7-9,11-12,15-18H2,2H3/t21-,24+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 470.64 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 93220667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).