2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C24H32N2O3S — CID 93220697

About 2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220697) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220697
• Molecular Formula: C24H32N2O3S
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.21
• IUPAC Name: 2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C[C@@H](C)O)c1
• InChI: InChI=1S/C24H32N2O3S/c1-17-4-3-5-20(12-17)29-16-22-21-9-11-30-23(21)8-10-26(22)24(28)15-25(13-18(2)27)14-19-6-7-19/h3-5,9,11-12,18-19,22,27H,6-8,10,13-16H2,1-2H3/t18-,22+/m1/s1
• InChIKey: XLQGADHTANDDRT-GCJKJVERSA-N
• XLogP: 3.65
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220697) is 2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C[C@@H](C)O)c1.

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

The InChIKey is XLQGADHTANDDRT-GCJKJVERSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-17-4-3-5-20(12-17)29-16-22-21-9-11-30-23(21)8-10-26(22)24(28)15-25(13-18(2)27)14-19-6-7-19/h3-5,9,11-12,18-19,22,27H,6-8,10,13-16H2,1-2H3/t18-,22+/m1/s1.

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

2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 428.60 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).