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

C19H18ClNOS — CID 4083903

IUPACN-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H18ClNOS/c1-2-3-6-13-9-11-14(12-10-13)21-19(22)18-17(20)15-7-4-5-8-16(15)23-18/h4-5,7-12H,2-3,6H2,1H3,(H,21,22)
InChIKeyBLSMPDYGOYCCEO-UHFFFAOYSA-N
MW343.88 g/mol
LogP6.15
Rot. Bonds5

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

N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 4083903) has the molecular formula C19H18ClNOS and a molecular weight of 343.88 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID4083903
Molecular FormulaC19H18ClNOS
Molecular Weight343.88 g/mol
Exact Mass343.08
IUPAC NameN-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H18ClNOS/c1-2-3-6-13-9-11-14(12-10-13)21-19(22)18-17(20)15-7-4-5-8-16(15)23-18/h4-5,7-12H,2-3,6H2,1H3,(H,21,22)
InChIKeyBLSMPDYGOYCCEO-UHFFFAOYSA-N
XLogP6.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.88
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225588
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 27163426
3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 51319186
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 154375130
3-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 3312445
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 3699062
3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 1016206
3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 6008043

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide (CID 4083903) is N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide is CCCCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is BLSMPDYGOYCCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNOS/c1-2-3-6-13-9-11-14(12-10-13)21-19(22)18-17(20)15-7-4-5-8-16(15)23-18/h4-5,7-12H,2-3,6H2,1H3,(H,21,22).
What are the key properties of N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide?
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 343.88 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4083903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).