(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one

C13H16BrNOS — CID 97305758

IUPAC(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccc(Br)s1)N1CCCCCC1
InChIInChI=1S/C13H16BrNOS/c14-12-7-5-11(17-12)6-8-13(16)15-9-3-1-2-4-10-15/h5-8H,1-4,9-10H2/b8-6-
InChIKeyXNCDNNRBVVJSCU-VURMDHGXSA-N
MW314.25 g/mol
LogP3.93
Rot. Bonds2

About (Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one

(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one (PubChem CID 97305758) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is (Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
PubChem CID97305758
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccc(Br)s1)N1CCCCCC1
InChIInChI=1S/C13H16BrNOS/c14-12-7-5-11(17-12)6-8-13(16)15-9-3-1-2-4-10-15/h5-8H,1-4,9-10H2/b8-6-
InChIKeyXNCDNNRBVVJSCU-VURMDHGXSA-N
XLogP3.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 43415604
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CID 43422339
3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770488
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134014589
(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 81099528
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
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3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104013
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 55904703
1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871223
N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 76858426
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775201

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one (CID 97305758) is (Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one is O=C(/C=C\c1ccc(Br)s1)N1CCCCCC1.
What is the InChIKey of (Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one?
The InChIKey is XNCDNNRBVVJSCU-VURMDHGXSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-12-7-5-11(17-12)6-8-13(16)15-9-3-1-2-4-10-15/h5-8H,1-4,9-10H2/b8-6-.
What are the key properties of (Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one?
(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one has a molecular weight of 314.25 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 97305758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).