3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide

C21H21ClN2O3S — CID 3699062

IUPAC3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCCCC(=O)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1OC
InChIInChI=1S/C21H21ClN2O3S/c1-3-4-9-18(25)24-15-11-10-13(12-16(15)27-2)23-21(26)20-19(22)14-7-5-6-8-17(14)28-20/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyMTSXZKSCVYSOAM-UHFFFAOYSA-N
MW416.93 g/mol
LogP5.94
Rot. Bonds7

About 3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 3699062) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID3699062
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCCCC(=O)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1OC
InChIInChI=1S/C21H21ClN2O3S/c1-3-4-9-18(25)24-15-11-10-13(12-16(15)27-2)23-21(26)20-19(22)14-7-5-6-8-17(14)28-20/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyMTSXZKSCVYSOAM-UHFFFAOYSA-N
XLogP5.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
3,4,5-trimethoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2236592
3-chloro-4-methoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2178714
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071
2,3,5,6-tetrafluoro-4-methoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 22778783
N-[3-methoxy-4-(pentanoylamino)phenyl]-3,5-dimethylbenzamide
CID 2210417
5-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 2231897
4-ethyl-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2993875
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
4-butoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2932391
N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225604

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide (CID 3699062) is 3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide is CCCCC(=O)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1OC.
What is the InChIKey of 3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MTSXZKSCVYSOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-3-4-9-18(25)24-15-11-10-13(12-16(15)27-2)23-21(26)20-19(22)14-7-5-6-8-17(14)28-20/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3699062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).