(E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide

C19H19BrN2O2S — CID 55672612

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C19H19BrN2O2S/c1-13-5-4-6-15(19(24)22-11-2-3-12-22)18(13)21-17(23)10-8-14-7-9-16(20)25-14/h4-10H,2-3,11-12H2,1H3,(H,21,23)/b10-8+
InChIKeyNFPIJRYMLBEIES-CSKARUKUSA-N
MW419.34 g/mol
LogP4.71
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 55672612) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID55672612
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C19H19BrN2O2S/c1-13-5-4-6-15(19(24)22-11-2-3-12-22)18(13)21-17(23)10-8-14-7-9-16(20)25-14/h4-10H,2-3,11-12H2,1H3,(H,21,23)/b10-8+
InChIKeyNFPIJRYMLBEIES-CSKARUKUSA-N
XLogP4.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.71
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

N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 86980028
(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 97305758
2,5-dichloro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55643315
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252
3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046550
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 86980040
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55672468
4-cyano-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 86980033
(E)-N-(2-bromo-4-methylphenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 26524126
(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 26575565
(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 24506380

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide (CID 55672612) is (E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide is Cc1cccc(C(=O)N2CCCC2)c1NC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is NFPIJRYMLBEIES-CSKARUKUSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c1-13-5-4-6-15(19(24)22-11-2-3-12-22)18(13)21-17(23)10-8-14-7-9-16(20)25-14/h4-10H,2-3,11-12H2,1H3,(H,21,23)/b10-8+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 419.34 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55672612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).