3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

About 3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (PubChem CID 93172011) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name	3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
PubChem CID	93172011
Molecular Formula	C24H33N3O4S
Molecular Weight	459.61 g/mol
Exact Mass	459.22
IUPAC Name	3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
SMILES	CCNC(=O)N(CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1
InChI	InChI=1S/C24H33N3O4S/c1-4-25-24(29)26(12-5-14-30-3)16-23(28)27-13-10-22-20(11-15-32-22)21(27)17-31-19-8-6-18(2)7-9-19/h6-9,11,15,21H,4-5,10,12-14,16-17H2,1-3H3,(H,25,29)/t21-/m0/s1
InChIKey	SMKONIAHJAYLOP-NRFANRHFSA-N
XLogP	3.63
TPSA	71.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

The IUPAC name of 3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (CID 93172011) is 3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

What is the SMILES notation for 3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

The canonical SMILES for 3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is CCNC(=O)N(CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1.

What is the InChIKey of 3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

The InChIKey is SMKONIAHJAYLOP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-4-25-24(29)26(12-5-14-30-3)16-23(28)27-13-10-22-20(11-15-32-22)21(27)17-31-19-8-6-18(2)7-9-19/h6-9,11,15,21H,4-5,10,12-14,16-17H2,1-3H3,(H,25,29)/t21-/m0/s1.

What are the key properties of 3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea has a molecular weight of 459.61 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 93172011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).