1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea

About 1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea

1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea (PubChem CID 46012514) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name	1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea
PubChem CID	46012514
Molecular Formula	C25H35N3O5S
Molecular Weight	489.64 g/mol
Exact Mass	489.23
IUPAC Name	1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea
SMILES	COCCCN(CC(=O)N1CCc2sccc2C1COc1cccc(OC)c1)C(=O)NC(C)C
InChI	InChI=1S/C25H35N3O5S/c1-18(2)26-25(30)27(11-6-13-31-3)16-24(29)28-12-9-23-21(10-14-34-23)22(28)17-33-20-8-5-7-19(15-20)32-4/h5,7-8,10,14-15,18,22H,6,9,11-13,16-17H2,1-4H3,(H,26,30)
InChIKey	NIKOBAKJZCYJPT-UHFFFAOYSA-N
XLogP	3.72
TPSA	80.34 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea (CID 46012514) is 1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea.

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

The canonical SMILES for 1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea is COCCCN(CC(=O)N1CCc2sccc2C1COc1cccc(OC)c1)C(=O)NC(C)C.

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

The InChIKey is NIKOBAKJZCYJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-18(2)26-25(30)27(11-6-13-31-3)16-24(29)28-12-9-23-21(10-14-34-23)22(28)17-33-20-8-5-7-19(15-20)32-4/h5,7-8,10,14-15,18,22H,6,9,11-13,16-17H2,1-4H3,(H,26,30).

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

1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea has a molecular weight of 489.64 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea is sourced from PubChem (CID 46012514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).