3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide

C14H15BrN2OS — CID 114908101

IUPAC3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide
SMILESC=CCC(C)NC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C14H15BrN2OS/c1-3-4-8(2)17-14(18)13-12(16)10-6-5-9(15)7-11(10)19-13/h3,5-8H,1,4,16H2,2H3,(H,17,18)
InChIKeyRPFFYHFKCIGYIY-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.94
Rot. Bonds4

About 3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 114908101) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is 3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide
PubChem CID114908101
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide
SMILESC=CCC(C)NC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C14H15BrN2OS/c1-3-4-8(2)17-14(18)13-12(16)10-6-5-9(15)7-11(10)19-13/h3,5-8H,1,4,16H2,2H3,(H,17,18)
InChIKeyRPFFYHFKCIGYIY-UHFFFAOYSA-N
XLogP3.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114908078
3-amino-6-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114907732
3-amino-6-bromo-N-hexan-3-yl-1-benzothiophene-2-carboxamide
CID 114907910
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
3-amino-6-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 114907990
3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide
CID 113480669
3-amino-5-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896388
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114907911
3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 114907665
3-amino-6-bromo-N-butan-2-yl-N-ethyl-1-benzothiophene-2-carboxamide
CID 114907749

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide (CID 114908101) is 3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide is C=CCC(C)NC(=O)c1sc2cc(Br)ccc2c1N.
What is the InChIKey of 3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is RPFFYHFKCIGYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c1-3-4-8(2)17-14(18)13-12(16)10-6-5-9(15)7-11(10)19-13/h3,5-8H,1,4,16H2,2H3,(H,17,18).
What are the key properties of 3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 339.26 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114908101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).