1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea

About 1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea

1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea (PubChem CID 46010317) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea.

Molecular Properties

Compound Name	1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea
PubChem CID	46010317
Molecular Formula	C22H26ClN3O3S
Molecular Weight	447.99 g/mol
Exact Mass	447.14
IUPAC Name	1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea
SMILES	C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)NCC
InChI	InChI=1S/C22H26ClN3O3S/c1-3-11-25(22(28)24-4-2)14-21(27)26-12-9-20-18(10-13-30-20)19(26)15-29-17-7-5-16(23)6-8-17/h3,5-8,10,13,19H,1,4,9,11-12,14-15H2,2H3,(H,24,28)
InChIKey	DZYYKRAJKXRGLH-UHFFFAOYSA-N
XLogP	4.12
TPSA	61.88 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.99
LogP ≤ 5	4.12
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-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea?

The IUPAC name of 1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea (CID 46010317) is 1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea.

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

The canonical SMILES for 1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)NCC.

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

The InChIKey is DZYYKRAJKXRGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-3-11-25(22(28)24-4-2)14-21(27)26-12-9-20-18(10-13-30-20)19(26)15-29-17-7-5-16(23)6-8-17/h3,5-8,10,13,19H,1,4,9,11-12,14-15H2,2H3,(H,24,28).

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

1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea has a molecular weight of 447.99 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea is sourced from PubChem (CID 46010317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).