sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane

C72H82ClF2IN3NaO11S2 — CID 157249550

About sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane

sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane (PubChem CID 157249550) has the molecular formula C72H82ClF2IN3NaO11S2 and a molecular weight of 1452.93 g/mol. Its IUPAC name is sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane.

Molecular Properties

• Compound Name: sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane
• PubChem CID: 157249550
• Molecular Formula: C72H82ClF2IN3NaO11S2
• Molecular Weight: 1452.93 g/mol
• Exact Mass: 1451.40
• IUPAC Name: sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane
• SMILES: CC(C)(C)OC(=O)NCCc1ccc(O)cc1.CCI.COc1ccc2c(Cl)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.COc1ccc2c(Oc3ccc(CCNC(=O)OC(C)(C)C)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.NCCc1ccc(O)cc1.[H-].[Na+]
• InChI: InChI=1S/C31H32FNO5S.C18H14ClFO2S.C13H19NO3.C8H11NO.C2H5I.Na.H/c1-18-15-21(32)16-19(2)26(18)27(34)29-28(24-12-11-23(36-6)17-25(24)39-29)37-22-9-7-20(8-10-22)13-14-33-30(35)38-31(3,4)5;1-9-6-11(20)7-10(2)15(9)17(21)18-16(19)13-5-4-12(22-3)8-14(13)23-18;1-13(2,3)17-12(16)14-9-8-10-4-6-11(15)7-5-10;9-6-5-7-1-3-8(10)4-2-7;1-2-3;;/h7-12,15-17H,13-14H2,1-6H3,(H,33,35);4-8H,1-3H3;4-7,15H,8-9H2,1-3H3,(H,14,16);1-4,10H,5-6,9H2;2H2,1H3;;/q;;;;;+1;-1
• InChIKey: SMRCBECOKZVHAA-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 204.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.93
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane?

The IUPAC name of sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane (CID 157249550) is sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane.

What is the SMILES notation for sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane?

The canonical SMILES for sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane is CC(C)(C)OC(=O)NCCc1ccc(O)cc1.CCI.COc1ccc2c(Cl)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.COc1ccc2c(Oc3ccc(CCNC(=O)OC(C)(C)C)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.NCCc1ccc(O)cc1.[H-].[Na+].

What is the InChIKey of sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane?

The InChIKey is SMRCBECOKZVHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO5S.C18H14ClFO2S.C13H19NO3.C8H11NO.C2H5I.Na.H/c1-18-15-21(32)16-19(2)26(18)27(34)29-28(24-12-11-23(36-6)17-25(24)39-29)37-22-9-7-20(8-10-22)13-14-33-30(35)38-31(3,4)5;1-9-6-11(20)7-10(2)15(9)17(21)18-16(19)13-5-4-12(22-3)8-14(13)23-18;1-13(2,3)17-12(16)14-9-8-10-4-6-11(15)7-5-10;9-6-5-7-1-3-8(10)4-2-7;1-2-3;;/h7-12,15-17H,13-14H2,1-6H3,(H,33,35);4-8H,1-3H3;4-7,15H,8-9H2,1-3H3,(H,14,16);1-4,10H,5-6,9H2;2H2,1H3;;/q;;;;;+1;-1.

What are the key properties of sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane?

sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane has a molecular weight of 1452.93 g/mol, XLogP of 15.22, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane is sourced from PubChem (CID 157249550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).