(E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide

C16H14BrNO2S — CID 103816759

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C16H14BrNO2S/c17-14-7-5-11(21-14)6-8-15(20)18-16-12-4-2-1-3-10(12)9-13(16)19/h1-8,13,16,19H,9H2,(H,18,20)/b8-6+/t13-,16+/m1/s1
InChIKeyMYLDOAFSNDERQL-PSYXSKQDSA-N
MW364.26 g/mol
LogP3.30
Rot. Bonds3

About (E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide (PubChem CID 103816759) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide
PubChem CID103816759
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C16H14BrNO2S/c17-14-7-5-11(21-14)6-8-15(20)18-16-12-4-2-1-3-10(12)9-13(16)19/h1-8,13,16,19H,9H2,(H,18,20)/b8-6+/t13-,16+/m1/s1
InChIKeyMYLDOAFSNDERQL-PSYXSKQDSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylprop-2-enamide
CID 103816948
(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103860697
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 110903478
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(5-hydroxy-3-pyridinyl)prop-2-enamide
CID 110017588
5-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-sulfonamide
CID 6736413
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 110903601
3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide
CID 76944857
5-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-carboxamide
CID 103816737
5-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiophene-3-carboxamide
CID 61369497
4,5-dibromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
CID 61367590
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrrolidine-1-carboxamide
CID 112729494
(E)-N-(2-bromoprop-2-enyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 47439352

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide (CID 103816759) is (E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide?
The InChIKey is MYLDOAFSNDERQL-PSYXSKQDSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c17-14-7-5-11(21-14)6-8-15(20)18-16-12-4-2-1-3-10(12)9-13(16)19/h1-8,13,16,19H,9H2,(H,18,20)/b8-6+/t13-,16+/m1/s1.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide has a molecular weight of 364.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide is sourced from PubChem (CID 103816759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).