N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide

C22H25NO4S — CID 55748601

IUPACN-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCCOc1ccc(C(C)NC(=O)c2sc3ccccc3c2C)cc1OC
InChIInChI=1S/C22H25NO4S/c1-14-17-7-5-6-8-20(17)28-21(14)22(24)23-15(2)16-9-10-18(19(13-16)26-4)27-12-11-25-3/h5-10,13,15H,11-12H2,1-4H3,(H,23,24)
InChIKeyVGRIMFYEKCDJQI-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.73
Rot. Bonds8

About N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide

N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 55748601) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID55748601
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC NameN-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCCOc1ccc(C(C)NC(=O)c2sc3ccccc3c2C)cc1OC
InChIInChI=1S/C22H25NO4S/c1-14-17-7-5-6-8-20(17)28-21(14)22(24)23-15(2)16-9-10-18(19(13-16)26-4)27-12-11-25-3/h5-10,13,15H,11-12H2,1-4H3,(H,23,24)
InChIKeyVGRIMFYEKCDJQI-UHFFFAOYSA-N
XLogP4.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3,5-dimethylbenzamide
CID 55748439
4-fluoro-3-(methoxymethyl)-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 55748096
2,6-difluoro-N-[(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 51954351
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-phenylbenzamide
CID 55748194
2-chloro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]quinoline-4-carboxamide
CID 55797712
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 55748572
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
CID 55748506
3-amino-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 119722964
1-benzyl-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]indole-3-carboxamide
CID 55972027
3-(2-hydroxyphenyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]propanamide
CID 55797839
2-(furan-2-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 55748162
2-chloro-N-[2-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethylamino]-2-oxoethyl]benzamide
CID 55869434

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 55748601) is N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide is COCCOc1ccc(C(C)NC(=O)c2sc3ccccc3c2C)cc1OC.
What is the InChIKey of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is VGRIMFYEKCDJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-14-17-7-5-6-8-20(17)28-21(14)22(24)23-15(2)16-9-10-18(19(13-16)26-4)27-12-11-25-3/h5-10,13,15H,11-12H2,1-4H3,(H,23,24).
What are the key properties of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide?
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55748601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).