2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C25H34N2O3S — CID 129422833

About 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 129422833) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 129422833
• Molecular Formula: C25H34N2O3S
• Molecular Weight: 442.63 g/mol
• Exact Mass: 442.23
• IUPAC Name: 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1
• InChI: InChI=1S/C25H34N2O3S/c1-2-6-20(28)16-26(15-19-9-10-19)17-25(29)27-13-11-24-22(12-14-31-24)23(27)18-30-21-7-4-3-5-8-21/h3-5,7-8,12,14,19-20,23,28H,2,6,9-11,13,15-18H2,1H3/t20-,23+/m0/s1
• InChIKey: JDZXGQRHJNQYGL-NZQKXSOJSA-N
• XLogP: 4.13
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 129422833) is 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1.

What is the InChIKey of 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is JDZXGQRHJNQYGL-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-2-6-20(28)16-26(15-19-9-10-19)17-25(29)27-13-11-24-22(12-14-31-24)23(27)18-30-21-7-4-3-5-8-21/h3-5,7-8,12,14,19-20,23,28H,2,6,9-11,13,15-18H2,1H3/t20-,23+/m0/s1.

What are the key properties of 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 442.63 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 129422833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).