(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

C17H18BrNO2S — CID 8963402

IUPAC(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCOc1ccc([C@H](C)NC(=O)/C=C/c2ccc(C)s2)cc1Br
InChIInChI=1S/C17H18BrNO2S/c1-11-4-6-14(22-11)7-9-17(20)19-12(2)13-5-8-16(21-3)15(18)10-13/h4-10,12H,1-3H3,(H,19,20)/b9-7+/t12-/m0/s1
InChIKeyAKZFMWYHPVVETQ-CRALRDPISA-N
MW380.31 g/mol
LogP4.72
Rot. Bonds5

About (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 8963402) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID8963402
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCOc1ccc([C@H](C)NC(=O)/C=C/c2ccc(C)s2)cc1Br
InChIInChI=1S/C17H18BrNO2S/c1-11-4-6-14(22-11)7-9-17(20)19-12(2)13-5-8-16(21-3)15(18)10-13/h4-10,12H,1-3H3,(H,19,20)/b9-7+/t12-/m0/s1
InChIKeyAKZFMWYHPVVETQ-CRALRDPISA-N
XLogP4.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
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)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8962900
(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 8962953
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
5-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 60674614
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92672766
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
CID 55709602
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 8963402) is (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is COc1ccc([C@H](C)NC(=O)/C=C/c2ccc(C)s2)cc1Br.
What is the InChIKey of (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is AKZFMWYHPVVETQ-CRALRDPISA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-11-4-6-14(22-11)7-9-17(20)19-12(2)13-5-8-16(21-3)15(18)10-13/h4-10,12H,1-3H3,(H,19,20)/b9-7+/t12-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 380.31 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 8963402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).