1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea

About 1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea

1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea (PubChem CID 93166999) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is 1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea.

Molecular Properties

Compound Name	1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea
PubChem CID	93166999
Molecular Formula	C24H30ClN3O3S
Molecular Weight	476.04 g/mol
Exact Mass	475.17
IUPAC Name	1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea
SMILES	C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(=O)NCCC
InChI	InChI=1S/C24H30ClN3O3S/c1-4-10-26-24(30)27(11-5-2)15-23(29)28-12-8-22-19(9-13-32-22)21(28)16-31-18-6-7-20(25)17(3)14-18/h5-7,9,13-14,21H,2,4,8,10-12,15-16H2,1,3H3,(H,26,30)/t21-/m0/s1
InChIKey	YUDUKRKZEPXIKH-NRFANRHFSA-N
XLogP	4.82
TPSA	61.88 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.04
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea (CID 93166999) is 1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea.

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

The canonical SMILES for 1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea is C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(=O)NCCC.

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

The InChIKey is YUDUKRKZEPXIKH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-4-10-26-24(30)27(11-5-2)15-23(29)28-12-8-22-19(9-13-32-22)21(28)16-31-18-6-7-20(25)17(3)14-18/h5-7,9,13-14,21H,2,4,8,10-12,15-16H2,1,3H3,(H,26,30)/t21-/m0/s1.

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

1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea has a molecular weight of 476.04 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea is sourced from PubChem (CID 93166999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).