N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

C23H18Cl2N4O4S2 — CID 166044740

About N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044740) has the molecular formula C23H18Cl2N4O4S2 and a molecular weight of 549.46 g/mol. Its IUPAC name is N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 166044740
• Molecular Formula: C23H18Cl2N4O4S2
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.01
• IUPAC Name: N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1nccc(COc2ccc3c(-c4cc(Cl)c(OCCCl)c(C#N)c4)csc3c2)n1
• InChI: InChI=1S/C23H18Cl2N4O4S2/c1-35(30,31)29-23-27-6-4-16(28-23)12-33-17-2-3-18-19(13-34-21(18)10-17)14-8-15(11-26)22(20(25)9-14)32-7-5-24/h2-4,6,8-10,13H,5,7,12H2,1H3,(H,27,28,29)
• InChIKey: FAQOHXQEYNYMJQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (CID 166044740) is N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nccc(COc2ccc3c(-c4cc(Cl)c(OCCCl)c(C#N)c4)csc3c2)n1.

What is the InChIKey of N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is FAQOHXQEYNYMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O4S2/c1-35(30,31)29-23-27-6-4-16(28-23)12-33-17-2-3-18-19(13-34-21(18)10-17)14-8-15(11-26)22(20(25)9-14)32-7-5-24/h2-4,6,8-10,13H,5,7,12H2,1H3,(H,27,28,29).

What are the key properties of N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 549.46 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).