N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide

C33H34N2O4S — CID 18360740

IUPACN-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide
SMILESCOc1cccc(Cc2sc3ccc(-c4ccc5occ(CCCNC(C)=O)c5c4)cc3c2CCNC(C)=O)c1
InChIInChI=1S/C33H34N2O4S/c1-21(36)34-14-5-7-26-20-39-31-11-9-24(18-29(26)31)25-10-12-32-30(19-25)28(13-15-35-22(2)37)33(40-32)17-23-6-4-8-27(16-23)38-3/h4,6,8-12,16,18-20H,5,7,13-15,17H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyLZWQRXLZCMNJES-UHFFFAOYSA-N
MW554.71 g/mol
LogP6.66
Rot. Bonds11

About N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide

N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide (PubChem CID 18360740) has the molecular formula C33H34N2O4S and a molecular weight of 554.71 g/mol. Its IUPAC name is N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide
PubChem CID18360740
Molecular FormulaC33H34N2O4S
Molecular Weight554.71 g/mol
Exact Mass554.22
IUPAC NameN-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide
SMILESCOc1cccc(Cc2sc3ccc(-c4ccc5occ(CCCNC(C)=O)c5c4)cc3c2CCNC(C)=O)c1
InChIInChI=1S/C33H34N2O4S/c1-21(36)34-14-5-7-26-20-39-31-11-9-24(18-29(26)31)25-10-12-32-30(19-25)28(13-15-35-22(2)37)33(40-32)17-23-6-4-8-27(16-23)38-3/h4,6,8-12,16,18-20H,5,7,13-15,17H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyLZWQRXLZCMNJES-UHFFFAOYSA-N
XLogP6.66
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.71
LogP ≤ 56.66
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

N-[2-(1-benzofuran-3-yl)ethyl]-N'-[(3-methoxyphenyl)methyl]propanediamide
CID 174143781
methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate
CID 69411543
N-[3-(7-methoxynaphthalen-1-yl)propyl]acetamide
CID 10220759
3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid
CID 69410961
N-[2-[2-(3-methoxyphenyl)ethylamino]ethyl]acetamide
CID 107852146
N-[2-(3-fluorophenyl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 27857986
3-(5-methoxy-1-benzofuran-3-yl)propanoate
CID 6921490
2-benzo[e][1]benzofuran-1-yl-N-[(3-methoxyphenyl)methyl]acetamide
CID 8921521
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
N-[2-[2-(furan-2-ylmethyl)-5-methoxy-1-benzofuran-3-yl]ethyl]acetamide
CID 22131201
N-(3-iodopropyl)-2-(3-methoxyphenyl)acetamide
CID 114504420
2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860837

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide (CID 18360740) is N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide is COc1cccc(Cc2sc3ccc(-c4ccc5occ(CCCNC(C)=O)c5c4)cc3c2CCNC(C)=O)c1.
What is the InChIKey of N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide?
The InChIKey is LZWQRXLZCMNJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4S/c1-21(36)34-14-5-7-26-20-39-31-11-9-24(18-29(26)31)25-10-12-32-30(19-25)28(13-15-35-22(2)37)33(40-32)17-23-6-4-8-27(16-23)38-3/h4,6,8-12,16,18-20H,5,7,13-15,17H2,1-3H3,(H,34,36)(H,35,37).
What are the key properties of N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide?
N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide has a molecular weight of 554.71 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide is sourced from PubChem (CID 18360740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).