N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide

C28H29ClN2O2S — CID 3558562

About N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide (PubChem CID 3558562) has the molecular formula C28H29ClN2O2S and a molecular weight of 493.07 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide
• PubChem CID: 3558562
• Molecular Formula: C28H29ClN2O2S
• Molecular Weight: 493.07 g/mol
• Exact Mass: 492.16
• IUPAC Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide
• SMILES: CCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C1CC1c1ccccc1
• InChI: InChI=1S/C28H29ClN2O2S/c1-2-14-30(28(33)24-17-23(24)19-6-4-3-5-7-19)18-26(32)31-15-12-25-22(13-16-34-25)27(31)20-8-10-21(29)11-9-20/h3-11,13,16,23-24,27H,2,12,14-15,17-18H2,1H3
• InChIKey: GXXOXGHDLIKKKP-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.07
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide?

The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide (CID 3558562) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide?

The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide is CCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C1CC1c1ccccc1.

What is the InChIKey of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide?

The InChIKey is GXXOXGHDLIKKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2S/c1-2-14-30(28(33)24-17-23(24)19-6-4-3-5-7-19)18-26(32)31-15-12-25-22(13-16-34-25)27(31)20-8-10-21(29)11-9-20/h3-11,13,16,23-24,27H,2,12,14-15,17-18H2,1H3.

What are the key properties of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide?

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide has a molecular weight of 493.07 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide is sourced from PubChem (CID 3558562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).