3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide

C14H15ClN2OS2 — CID 106433573

IUPAC3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
SMILESC=CCSCCNC(=O)c1sc2ccc(Cl)cc2c1N
InChIInChI=1S/C14H15ClN2OS2/c1-2-6-19-7-5-17-14(18)13-12(16)10-8-9(15)3-4-11(10)20-13/h2-4,8H,1,5-7,16H2,(H,17,18)
InChIKeyKLGDHVDXBBORDE-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.79
Rot. Bonds6

About 3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide

3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 106433573) has the molecular formula C14H15ClN2OS2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
PubChem CID106433573
Molecular FormulaC14H15ClN2OS2
Molecular Weight326.87 g/mol
Exact Mass326.03
IUPAC Name3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
SMILESC=CCSCCNC(=O)c1sc2ccc(Cl)cc2c1N
InChIInChI=1S/C14H15ClN2OS2/c1-2-6-19-7-5-17-14(18)13-12(16)10-8-9(15)3-4-11(10)20-13/h2-4,8H,1,5-7,16H2,(H,17,18)
InChIKeyKLGDHVDXBBORDE-UHFFFAOYSA-N
XLogP3.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-but-3-enoxyethyl)-5-chloro-1-benzothiophene-2-carboxamide
CID 106410285
3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 106433548
3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
CID 116645668
3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115366289
3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 83178744
2-amino-4-methyl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide
CID 104872441
3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 79267384
3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
CID 83025313
3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 103800775
5-amino-2,4-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425136
5-amino-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyridine-3-carboxamide
CID 106425075
3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide
CID 106215539

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide (CID 106433573) is 3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide is C=CCSCCNC(=O)c1sc2ccc(Cl)cc2c1N.
What is the InChIKey of 3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is KLGDHVDXBBORDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS2/c1-2-6-19-7-5-17-14(18)13-12(16)10-8-9(15)3-4-11(10)20-13/h2-4,8H,1,5-7,16H2,(H,17,18).
What are the key properties of 3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide?
3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 326.87 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106433573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).