N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide

C29H30Cl2N2O3S2 — CID 3928619

About N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide

N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide (PubChem CID 3928619) has the molecular formula C29H30Cl2N2O3S2 and a molecular weight of 589.61 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
• PubChem CID: 3928619
• Molecular Formula: C29H30Cl2N2O3S2
• Molecular Weight: 589.61 g/mol
• Exact Mass: 588.11
• IUPAC Name: N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
• SMILES: O=C(CN(C1CCCCC1)S(=O)(=O)C=Cc1ccccc1)N1CCc2sccc2C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H30Cl2N2O3S2/c30-22-11-12-24(26(31)19-22)29-25-14-17-37-27(25)13-16-32(29)28(34)20-33(23-9-5-2-6-10-23)38(35,36)18-15-21-7-3-1-4-8-21/h1,3-4,7-8,11-12,14-15,17-19,23,29H,2,5-6,9-10,13,16,20H2
• InChIKey: CRVGBBGTMONMEK-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide?

The IUPAC name of N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide (CID 3928619) is N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide.

What is the SMILES notation for N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide?

The canonical SMILES for N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide is O=C(CN(C1CCCCC1)S(=O)(=O)C=Cc1ccccc1)N1CCc2sccc2C1c1ccc(Cl)cc1Cl.

What is the InChIKey of N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide?

The InChIKey is CRVGBBGTMONMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3S2/c30-22-11-12-24(26(31)19-22)29-25-14-17-37-27(25)13-16-32(29)28(34)20-33(23-9-5-2-6-10-23)38(35,36)18-15-21-7-3-1-4-8-21/h1,3-4,7-8,11-12,14-15,17-19,23,29H,2,5-6,9-10,13,16,20H2.

What are the key properties of N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide?

N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide has a molecular weight of 589.61 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 3928619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).