2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C29H40N2O3S — CID 93220461

About 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220461) has the molecular formula C29H40N2O3S and a molecular weight of 496.72 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220461
• Molecular Formula: C29H40N2O3S
• Molecular Weight: 496.72 g/mol
• Exact Mass: 496.28
• IUPAC Name: 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)CC1CC1
• InChI: InChI=1S/C29H40N2O3S/c1-4-5-6-24(32)18-30(17-22-7-8-22)19-29(33)31-15-13-28-26(14-16-35-28)27(31)20-34-25-11-9-23(10-12-25)21(2)3/h4,9-12,14,16,21-22,24,27,32H,1,5-8,13,15,17-20H2,2-3H3/t24-,27-/m1/s1
• InChIKey: BRVAUMFGJHTJJX-SHQCIBLASA-N
• XLogP: 5.42
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220461) is 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)CC1CC1.

What is the InChIKey of 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is BRVAUMFGJHTJJX-SHQCIBLASA-N. The full InChI is InChI=1S/C29H40N2O3S/c1-4-5-6-24(32)18-30(17-22-7-8-22)19-29(33)31-15-13-28-26(14-16-35-28)27(31)20-34-25-11-9-23(10-12-25)21(2)3/h4,9-12,14,16,21-22,24,27,32H,1,5-8,13,15,17-20H2,2-3H3/t24-,27-/m1/s1.

What are the key properties of 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 496.72 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[(2R)-2-hydroxyhex-5-enyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).