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

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

1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]ethanone (PubChem CID 93220209) has the molecular formula C25H29ClN2O4S and a molecular weight of 489.04 g/mol. Its IUPAC name is 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]ethanone.

Molecular Properties

Compound Name	1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]ethanone
PubChem CID	93220209
Molecular Formula	C25H29ClN2O4S
Molecular Weight	489.04 g/mol
Exact Mass	488.15
IUPAC Name	1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]ethanone
SMILES	C#CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C1CC1
InChI	InChI=1S/C25H29ClN2O4S/c1-2-12-31-16-20(29)14-27(19-5-6-19)15-25(30)28-11-9-24-22(10-13-33-24)23(28)17-32-21-7-3-18(26)4-8-21/h1,3-4,7-8,10,13,19-20,23,29H,5-6,9,11-12,14-17H2/t20-,23+/m1/s1
InChIKey	ULNLPZNHMKNNGD-OFNKIYASSA-N
XLogP	3.38
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	489.04
LogP ≤ 5	3.38
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 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]ethanone?

The IUPAC name of 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]ethanone (CID 93220209) is 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]ethanone.

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

The canonical SMILES for 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]ethanone is C#CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C1CC1.

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

The InChIKey is ULNLPZNHMKNNGD-OFNKIYASSA-N. The full InChI is InChI=1S/C25H29ClN2O4S/c1-2-12-31-16-20(29)14-27(19-5-6-19)15-25(30)28-11-9-24-22(10-13-33-24)23(28)17-32-21-7-3-18(26)4-8-21/h1,3-4,7-8,10,13,19-20,23,29H,5-6,9,11-12,14-17H2/t20-,23+/m1/s1.

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

1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]ethanone has a molecular weight of 489.04 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]amino]ethanone is sourced from PubChem (CID 93220209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).