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

1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea (PubChem CID 46010343) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is 1-[2-[4-[(4-chloro-3-methylphenoxy)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-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea
PubChem CID	46010343
Molecular Formula	C25H34ClN3O4S
Molecular Weight	508.08 g/mol
Exact Mass	507.20
IUPAC Name	1-[2-[4-[(4-chloro-3-methylphenoxy)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)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)NC(C)C
InChI	InChI=1S/C25H34ClN3O4S/c1-17(2)27-25(31)28(10-5-12-32-4)15-24(30)29-11-8-23-20(9-13-34-23)22(29)16-33-19-6-7-21(26)18(3)14-19/h6-7,9,13-14,17,22H,5,8,10-12,15-16H2,1-4H3,(H,27,31)
InChIKey	SRKKRGZVFSRPBH-UHFFFAOYSA-N
XLogP	4.67
TPSA	71.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	4.67
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-[4-[(4-chloro-3-methylphenoxy)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-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-propan-2-ylurea (CID 46010343) is 1-[2-[4-[(4-chloro-3-methylphenoxy)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-[(4-chloro-3-methylphenoxy)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-[(4-chloro-3-methylphenoxy)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)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)NC(C)C.

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

The InChIKey is SRKKRGZVFSRPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-17(2)27-25(31)28(10-5-12-32-4)15-24(30)29-11-8-23-20(9-13-34-23)22(29)16-33-19-6-7-21(26)18(3)14-19/h6-7,9,13-14,17,22H,5,8,10-12,15-16H2,1-4H3,(H,27,31).

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

1-[2-[4-[(4-chloro-3-methylphenoxy)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 508.08 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(4-chloro-3-methylphenoxy)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 46010343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).