N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide

C30H34N2O4S — CID 18360658

IUPACN-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
SMILESCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4scc(CCNC(C)=O)c4c3)cc12
InChIInChI=1S/C30H34N2O4S/c1-21(33)31-14-12-24-7-5-6-23-8-9-26(18-28(23)24)35-16-3-4-17-36-27-10-11-30-29(19-27)25(20-37-30)13-15-32-22(2)34/h5-11,18-20H,3-4,12-17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyYZZPRIVCFATWCH-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.65
Rot. Bonds13

About N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide

N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide (PubChem CID 18360658) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
PubChem CID18360658
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC NameN-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
SMILESCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4scc(CCNC(C)=O)c4c3)cc12
InChIInChI=1S/C30H34N2O4S/c1-21(33)31-14-12-24-7-5-6-23-8-9-26(18-28(23)24)35-16-3-4-17-36-27-10-11-30-29(19-27)25(20-37-30)13-15-32-22(2)34/h5-11,18-20H,3-4,12-17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyYZZPRIVCFATWCH-UHFFFAOYSA-N
XLogP5.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-(2-(5-methoxybenzo(b)thien-3-yl)ethyl)-
CID 34247
N-[2-[7-(thiophen-3-ylmethyl)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]acetamide
CID 53238182
N-[2-[7-(1-benzothiophen-3-yl)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]acetamide
CID 53238412
N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]pentanamide
CID 10085672
N-[2-(5-propoxy-1-benzothiophen-3-yl)ethyl]acetamide
CID 44359479
2-thiophen-2-yl-N-[2-[2-[1-[2-[2-[2-[(2-thiophen-2-ylacetyl)amino]ethylsulfanyl]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethylsulfanyl]ethyl]acetamide
CID 76316677
2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide
CID 18007975
N-[2-(8,9-dihydro-7H-thieno[3,2-f]chromen-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 18783032
N-[2-[2-[(3-fluorophenyl)methyl]-5-methoxy-1-benzothiophen-3-yl]ethyl]acetamide
CID 22131169
N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxy]-1-benzothiophen-3-yl]ethyl]pentanamide
CID 9873480
(2E)-2-Cyano-3-(2-ethoxynaphthalen-1-YL)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1073589
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 27770310

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide (CID 18360658) is N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide is CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4scc(CCNC(C)=O)c4c3)cc12.
What is the InChIKey of N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide?
The InChIKey is YZZPRIVCFATWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-21(33)31-14-12-24-7-5-6-23-8-9-26(18-28(23)24)35-16-3-4-17-36-27-10-11-30-29(19-27)25(20-37-30)13-15-32-22(2)34/h5-11,18-20H,3-4,12-17H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide?
N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide has a molecular weight of 518.68 g/mol, XLogP of 5.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzothiophen-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide is sourced from PubChem (CID 18360658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).