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

C27H28ClN3O3S — CID 46012739

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

3-(3-chlorophenyl)-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea (PubChem CID 46012739) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea
• PubChem CID: 46012739
• Molecular Formula: C27H28ClN3O3S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.15
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H28ClN3O3S/c1-3-13-30(27(33)29-21-6-4-5-20(28)16-21)17-26(32)31-14-11-25-23(12-15-35-25)24(31)18-34-22-9-7-19(2)8-10-22/h3-10,12,15-16,24H,1,11,13-14,17-18H2,2H3,(H,29,33)
• InChIKey: ULTZNMUQYUOXQA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea (CID 46012739) is 3-(3-chlorophenyl)-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is ULTZNMUQYUOXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-3-13-30(27(33)29-21-6-4-5-20(28)16-21)17-26(32)31-14-11-25-23(12-15-35-25)24(31)18-34-22-9-7-19(2)8-10-22/h3-10,12,15-16,24H,1,11,13-14,17-18H2,2H3,(H,29,33).

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

3-(3-chlorophenyl)-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea has a molecular weight of 510.06 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea is sourced from PubChem (CID 46012739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).