N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide

C20H18N2O2S — CID 55960734

IUPACN-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(OCCCC#N)c2)sc2ccccc12
InChIInChI=1S/C20H18N2O2S/c1-14-17-9-2-3-10-18(17)25-19(14)20(23)22-15-7-6-8-16(13-15)24-12-5-4-11-21/h2-3,6-10,13H,4-5,12H2,1H3,(H,22,23)
InChIKeyFBIAPJHGOMTPRC-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.14
Rot. Bonds6

About N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide

N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 55960734) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID55960734
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(OCCCC#N)c2)sc2ccccc12
InChIInChI=1S/C20H18N2O2S/c1-14-17-9-2-3-10-18(17)25-19(14)20(23)22-15-7-6-8-16(13-15)24-12-5-4-11-21/h2-3,6-10,13H,4-5,12H2,1H3,(H,22,23)
InChIKeyFBIAPJHGOMTPRC-UHFFFAOYSA-N
XLogP5.14
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 38669121
2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
CID 87026605
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
CID 87026604
N-[3-(3-cyanopropoxy)phenyl]-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 52698958
ethyl 2-[3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]phenoxy]acetate
CID 39269573
N-[3-(3-cyanopropoxy)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 55959465
N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 87026598
2-amino-N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]acetamide
CID 60928110
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 55960734) is N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2cccc(OCCCC#N)c2)sc2ccccc12.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is FBIAPJHGOMTPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-14-17-9-2-3-10-18(17)25-19(14)20(23)22-15-7-6-8-16(13-15)24-12-5-4-11-21/h2-3,6-10,13H,4-5,12H2,1H3,(H,22,23).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55960734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).