3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide

C16H11Cl2NO2S — CID 16639718

IUPAC3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide
SMILESO=C(NOCc1ccccc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H11Cl2NO2S/c17-11-6-7-12-13(8-11)22-15(14(12)18)16(20)19-21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
InChIKeyVHAFSNLGBDWPPX-UHFFFAOYSA-N
MW352.24 g/mol
LogP5.07
Rot. Bonds4

About 3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide

3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide (PubChem CID 16639718) has the molecular formula C16H11Cl2NO2S and a molecular weight of 352.24 g/mol. Its IUPAC name is 3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide
PubChem CID16639718
Molecular FormulaC16H11Cl2NO2S
Molecular Weight352.24 g/mol
Exact Mass350.99
IUPAC Name3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide
SMILESO=C(NOCc1ccccc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H11Cl2NO2S/c17-11-6-7-12-13(8-11)22-15(14(12)18)16(20)19-21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
InChIKeyVHAFSNLGBDWPPX-UHFFFAOYSA-N
XLogP5.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.24
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 91687360
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 80749074
2,5-dichloro-N-phenylmethoxythiophene-3-carboxamide
CID 41450667
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 54991059
3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
CID 65112198
(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2454859
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide (CID 16639718) is 3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide is O=C(NOCc1ccccc1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide?
The InChIKey is VHAFSNLGBDWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2S/c17-11-6-7-12-13(8-11)22-15(14(12)18)16(20)19-21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20).
What are the key properties of 3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide has a molecular weight of 352.24 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16639718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).