N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide

C20H20ClNO3S — CID 19225604

IUPACN-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCCCCOc1ccccc1NC(=O)c1sc2ccc(OC)cc2c1Cl
InChIInChI=1S/C20H20ClNO3S/c1-3-4-11-25-16-8-6-5-7-15(16)22-20(23)19-18(21)14-12-13(24-2)9-10-17(14)26-19/h5-10,12H,3-4,11H2,1-2H3,(H,22,23)
InChIKeyWURZRFZAJMSHTF-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.99
Rot. Bonds7

About N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide

N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 19225604) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
PubChem CID19225604
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC NameN-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCCCCOc1ccccc1NC(=O)c1sc2ccc(OC)cc2c1Cl
InChIInChI=1S/C20H20ClNO3S/c1-3-4-11-25-16-8-6-5-7-15(16)22-20(23)19-18(21)14-12-13(24-2)9-10-17(14)26-19/h5-10,12H,3-4,11H2,1-2H3,(H,22,23)
InChIKeyWURZRFZAJMSHTF-UHFFFAOYSA-N
XLogP5.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.99
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-chloro-5-methoxy-N-pentyl-1-benzothiophene-2-carboxamide
CID 19225565
N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225588
3-chloro-N-(5-chloro-2-methoxyphenyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225752
3-chloro-N-(2,5-diethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 34739145
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
2-butoxy-4-methoxy-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 69361719
3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225755
3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 3699062
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
N-(2-butoxyphenyl)-2,4-diethoxybenzamide
CID 17087110
3-chloro-5-methoxy-N-(1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 19225645
3-chloro-N-(3-chloro-2-methylphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 1013923

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide (CID 19225604) is N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide is CCCCOc1ccccc1NC(=O)c1sc2ccc(OC)cc2c1Cl.
What is the InChIKey of N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is WURZRFZAJMSHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-3-4-11-25-16-8-6-5-7-15(16)22-20(23)19-18(21)14-12-13(24-2)9-10-17(14)26-19/h5-10,12H,3-4,11H2,1-2H3,(H,22,23).
What are the key properties of N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 389.90 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19225604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).