3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide

C14H15Cl2NO2S2 — CID 103800775

IUPAC3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCSCCCO)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C14H15Cl2NO2S2/c15-9-2-3-10-11(8-9)21-13(12(10)16)14(19)17-4-7-20-6-1-5-18/h2-3,8,18H,1,4-7H2,(H,17,19)
InChIKeyNXZHAZDUVFRKMI-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.05
Rot. Bonds7

About 3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 103800775) has the molecular formula C14H15Cl2NO2S2 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID103800775
Molecular FormulaC14H15Cl2NO2S2
Molecular Weight364.32 g/mol
Exact Mass362.99
IUPAC Name3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCSCCCO)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C14H15Cl2NO2S2/c15-9-2-3-10-11(8-9)21-13(12(10)16)14(19)17-4-7-20-6-1-5-18/h2-3,8,18H,1,4-7H2,(H,17,19)
InChIKeyNXZHAZDUVFRKMI-UHFFFAOYSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
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-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103769879
3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 121238065
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
CID 103767292
3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide
CID 119537076
3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390254
3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
CID 65112198
3,6-dichloro-N-(2-piperidin-3-ylethyl)-1-benzothiophene-2-carboxamide
CID 119558468
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide (CID 103800775) is 3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide is O=C(NCCSCCCO)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NXZHAZDUVFRKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO2S2/c15-9-2-3-10-11(8-9)21-13(12(10)16)14(19)17-4-7-20-6-1-5-18/h2-3,8,18H,1,4-7H2,(H,17,19).
What are the key properties of 3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 364.32 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 103800775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).