N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide

C20H20ClNO2S — CID 19225588

IUPACN-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(NC(=O)c2sc3ccc(OC)cc3c2Cl)cc1
InChIInChI=1S/C20H20ClNO2S/c1-3-4-5-13-6-8-14(9-7-13)22-20(23)19-18(21)16-12-15(24-2)10-11-17(16)25-19/h6-12H,3-5H2,1-2H3,(H,22,23)
InChIKeyVVPYPRKILKOWDZ-UHFFFAOYSA-N
MW373.91 g/mol
LogP6.16
Rot. Bonds6

About N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide

N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 19225588) has the molecular formula C20H20ClNO2S and a molecular weight of 373.91 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
PubChem CID19225588
Molecular FormulaC20H20ClNO2S
Molecular Weight373.91 g/mol
Exact Mass373.09
IUPAC NameN-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(NC(=O)c2sc3ccc(OC)cc3c2Cl)cc1
InChIInChI=1S/C20H20ClNO2S/c1-3-4-5-13-6-8-14(9-7-13)22-20(23)19-18(21)16-12-15(24-2)10-11-17(16)25-19/h6-12H,3-5H2,1-2H3,(H,22,23)
InChIKeyVVPYPRKILKOWDZ-UHFFFAOYSA-N
XLogP6.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
N-(4-carbamoylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225620
3-chloro-5-methoxy-N-pentyl-1-benzothiophene-2-carboxamide
CID 19225565
3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 19225687
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225604
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
3-chloro-5-methoxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 19225626
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225805
methyl 3-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 19225608
3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 19225566

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide (CID 19225588) is N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide is CCCCc1ccc(NC(=O)c2sc3ccc(OC)cc3c2Cl)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is VVPYPRKILKOWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2S/c1-3-4-5-13-6-8-14(9-7-13)22-20(23)19-18(21)16-12-15(24-2)10-11-17(16)25-19/h6-12H,3-5H2,1-2H3,(H,22,23).
What are the key properties of N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 373.91 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19225588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).