N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C18H19BrN2O2S — CID 6015935

IUPACN-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1
InChIInChI=1S/C18H19BrN2O2S/c1-18(2,3)21-16(22)14(11-12-6-8-13(19)9-7-12)20-17(23)15-5-4-10-24-15/h4-11H,1-3H3,(H,20,23)(H,21,22)/b14-11+
InChIKeyOBEMAYJWFVBVPX-SDNWHVSQSA-N
MW407.33 g/mol
LogP4.20
Rot. Bonds4

About N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 6015935) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID6015935
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1
InChIInChI=1S/C18H19BrN2O2S/c1-18(2,3)21-16(22)14(11-12-6-8-13(19)9-7-12)20-17(23)15-5-4-10-24-15/h4-11H,1-3H3,(H,20,23)(H,21,22)/b14-11+
InChIKeyOBEMAYJWFVBVPX-SDNWHVSQSA-N
XLogP4.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.20
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

2-bromo-N-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]benzamide
CID 16298017
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CID 1893230
N-[(E)-1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 1918497
(E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid
CID 2091084
Cambridge id 6060023
CID 2266166
N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 5441728
N-[1-(4-bromophenyl)ethyl]thiophene-2-carboxamide
CID 2960996
N-{1-[(4-bromophenyl)methylene]-2-oxo-2-pyrrolidinylethyl}-2-thienylcarboxamid e
CID 5764750
(E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
CID 24979387
4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide
CID 1443832
N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 5344350
6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 990428

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 6015935) is N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is CC(C)(C)NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is OBEMAYJWFVBVPX-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-18(2,3)21-16(22)14(11-12-6-8-13(19)9-7-12)20-17(23)15-5-4-10-24-15/h4-11H,1-3H3,(H,20,23)(H,21,22)/b14-11+.
What are the key properties of N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 407.33 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)-3-(tert-butylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 6015935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).