(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

C16H16BrNO4S2 — CID 42886385

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H16BrNO4S2/c17-15-5-3-14(23-15)4-6-16(19)18(10-13-2-1-8-22-13)12-7-9-24(20,21)11-12/h1-6,8,12H,7,9-11H2/b6-4+
InChIKeyAJEFSXZRZVGHIG-GQCTYLIASA-N
MW430.35 g/mol
LogP3.33
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 42886385) has the molecular formula C16H16BrNO4S2 and a molecular weight of 430.35 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID42886385
Molecular FormulaC16H16BrNO4S2
Molecular Weight430.35 g/mol
Exact Mass428.97
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H16BrNO4S2/c17-15-5-3-14(23-15)4-6-16(19)18(10-13-2-1-8-22-13)12-7-9-24(20,21)11-12/h1-6,8,12H,7,9-11H2/b6-4+
InChIKeyAJEFSXZRZVGHIG-GQCTYLIASA-N
XLogP3.33
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144975
3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 74514886
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 6216223
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 7546676
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 102565822
(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 6586815
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 18818254
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)formamide
CID 99976891
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 40810630
(E)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide
CID 19244287

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 42886385) is (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)N(Cc1ccco1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is AJEFSXZRZVGHIG-GQCTYLIASA-N. The full InChI is InChI=1S/C16H16BrNO4S2/c17-15-5-3-14(23-15)4-6-16(19)18(10-13-2-1-8-22-13)12-7-9-24(20,21)11-12/h1-6,8,12H,7,9-11H2/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 430.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 42886385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).