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

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

1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-(3-methoxypropyl)urea (PubChem CID 93166961) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 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]-3-ethyl-1-(3-methoxypropyl)urea.

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]-3-ethyl-1-(3-methoxypropyl)urea
PubChem CID	93166961
Molecular Formula	C24H32ClN3O4S
Molecular Weight	494.06 g/mol
Exact Mass	493.18
IUPAC Name	1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-(3-methoxypropyl)urea
SMILES	CCNC(=O)N(CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1
InChI	InChI=1S/C24H32ClN3O4S/c1-4-26-24(30)27(10-5-12-31-3)15-23(29)28-11-8-22-19(9-13-33-22)21(28)16-32-18-6-7-20(25)17(2)14-18/h6-7,9,13-14,21H,4-5,8,10-12,15-16H2,1-3H3,(H,26,30)/t21-/m0/s1
InChIKey	JQRRFJHWOVBZBR-NRFANRHFSA-N
XLogP	4.28
TPSA	71.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	4.28
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 1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-(3-methoxypropyl)urea?

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]-3-ethyl-1-(3-methoxypropyl)urea (CID 93166961) is 1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-(3-methoxypropyl)urea.

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]-3-ethyl-1-(3-methoxypropyl)urea?

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]-3-ethyl-1-(3-methoxypropyl)urea is CCNC(=O)N(CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1.

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]-3-ethyl-1-(3-methoxypropyl)urea?

The InChIKey is JQRRFJHWOVBZBR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-4-26-24(30)27(10-5-12-31-3)15-23(29)28-11-8-22-19(9-13-33-22)21(28)16-32-18-6-7-20(25)17(2)14-18/h6-7,9,13-14,21H,4-5,8,10-12,15-16H2,1-3H3,(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]-3-ethyl-1-(3-methoxypropyl)urea?

1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-(3-methoxypropyl)urea has a molecular weight of 494.06 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-ethyl-1-(3-methoxypropyl)urea is sourced from PubChem (CID 93166961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).