3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide

C14H15BrN2O2S — CID 114896797

IUPAC3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
SMILESC=CCN(CCO)C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C14H15BrN2O2S/c1-2-5-17(6-7-18)14(19)13-12(16)10-8-9(15)3-4-11(10)20-13/h2-4,8,18H,1,5-7,16H2
InChIKeyXPISQYCCBMBCTD-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.87
Rot. Bonds5

About 3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide

3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide (PubChem CID 114896797) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
PubChem CID114896797
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
SMILESC=CCN(CCO)C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C14H15BrN2O2S/c1-2-5-17(6-7-18)14(19)13-12(16)10-8-9(15)3-4-11(10)20-13/h2-4,8,18H,1,5-7,16H2
InChIKeyXPISQYCCBMBCTD-UHFFFAOYSA-N
XLogP2.87
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 107932072
3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114896524
3-amino-6-bromo-N-ethyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 114907804
3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
CID 114896343
3-amino-N-(2-methoxyethyl)-5-methyl-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 107932610
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932257
3-amino-5-bromo-N-cyclopropyl-N-propyl-1-benzothiophene-2-carboxamide
CID 114896400
3-amino-6-bromo-N,N-dipropyl-1-benzothiophene-2-carboxamide
CID 114907680
3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107854956
3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 114896710
3-amino-5-bromo-N-cyclopropyl-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114896646

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide (CID 114896797) is 3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide is C=CCN(CCO)C(=O)c1sc2ccc(Br)cc2c1N.
What is the InChIKey of 3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The InChIKey is XPISQYCCBMBCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-2-5-17(6-7-18)14(19)13-12(16)10-8-9(15)3-4-11(10)20-13/h2-4,8,18H,1,5-7,16H2.
What are the key properties of 3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide has a molecular weight of 355.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114896797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).