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

C22H28ClN3O3S — CID 46010274

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

1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea (PubChem CID 46010274) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 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-propan-2-ylurea.

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-propan-2-ylurea
• PubChem CID: 46010274
• Molecular Formula: C22H28ClN3O3S
• Molecular Weight: 450.00 g/mol
• Exact Mass: 449.15
• IUPAC Name: 1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea
• SMILES: CCNC(=O)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C22H28ClN3O3S/c1-4-24-22(28)26(15(2)3)13-21(27)25-11-9-20-18(10-12-30-20)19(25)14-29-17-7-5-16(23)6-8-17/h5-8,10,12,15,19H,4,9,11,13-14H2,1-3H3,(H,24,28)
• InChIKey: IKDRMISNEJRKGC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.00
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-propan-2-ylurea?

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-propan-2-ylurea (CID 46010274) is 1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea.

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-propan-2-ylurea?

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-propan-2-ylurea is CCNC(=O)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(C)C.

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-propan-2-ylurea?

The InChIKey is IKDRMISNEJRKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-4-24-22(28)26(15(2)3)13-21(27)25-11-9-20-18(10-12-30-20)19(25)14-29-17-7-5-16(23)6-8-17/h5-8,10,12,15,19H,4,9,11,13-14H2,1-3H3,(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-propan-2-ylurea?

1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea has a molecular weight of 450.00 g/mol, XLogP of 4.35, 7 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-propan-2-ylurea is sourced from PubChem (CID 46010274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).