2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

About 2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220755) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name	2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID	93220755
Molecular Formula	C25H29FN2O4S
Molecular Weight	472.58 g/mol
Exact Mass	472.18
IUPAC Name	2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)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(F)c1)C1CC1
InChI	InChI=1S/C25H29FN2O4S/c1-2-11-31-16-20(29)14-27(19-6-7-19)15-25(30)28-10-8-24-22(9-12-33-24)23(28)17-32-21-5-3-4-18(26)13-21/h1,3-5,9,12-13,19-20,23,29H,6-8,10-11,14-17H2/t20-,23+/m1/s1
InChIKey	IYXQFIPECBRFKV-OFNKIYASSA-N
XLogP	2.87
TPSA	62.24 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	2.87
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': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220755) is 2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)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(F)c1)C1CC1.

What is the InChIKey of 2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is IYXQFIPECBRFKV-OFNKIYASSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c1-2-11-31-16-20(29)14-27(19-6-7-19)15-25(30)28-10-8-24-22(9-12-33-24)23(28)17-32-21-5-3-4-18(26)13-21/h1,3-5,9,12-13,19-20,23,29H,6-8,10-11,14-17H2/t20-,23+/m1/s1.

What are the key properties of 2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 472.58 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).