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

C27H36N2O4S — CID 93220698

About 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

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 (PubChem CID 93220698) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 93220698
• Molecular Formula: C27H36N2O4S
• Molecular Weight: 484.66 g/mol
• Exact Mass: 484.24
• IUPAC Name: 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
• SMILES: C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)CC1CC1
• InChI: InChI=1S/C27H36N2O4S/c1-3-12-32-18-22(30)16-28(15-21-7-8-21)17-27(31)29-11-9-26-24(10-13-34-26)25(29)19-33-23-6-4-5-20(2)14-23/h3-6,10,13-14,21-22,25,30H,1,7-9,11-12,15-19H2,2H3/t22-,25+/m0/s1
• InChIKey: VECJETCDGFPVQP-WIOPSUGQSA-N
• XLogP: 3.84
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.66
LogP ≤ 5	3.84
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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)CC1CC1.

What is the InChIKey of 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?

The InChIKey is VECJETCDGFPVQP-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H36N2O4S/c1-3-12-32-18-22(30)16-28(15-21-7-8-21)17-27(31)29-11-9-26-24(10-13-34-26)25(29)19-33-23-6-4-5-20(2)14-23/h3-6,10,13-14,21-22,25,30H,1,7-9,11-12,15-19H2,2H3/t22-,25+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 484.66 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 93220698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).