(E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide

C20H22BrNO3S — CID 60578306

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
SMILESCOc1ccc(C2(CNC(=O)/C=C/c3ccc(Br)s3)CCOCC2)cc1
InChIInChI=1S/C20H22BrNO3S/c1-24-16-4-2-15(3-5-16)20(10-12-25-13-11-20)14-22-19(23)9-7-17-6-8-18(21)26-17/h2-9H,10-14H2,1H3,(H,22,23)/b9-7+
InChIKeyIRDVSLOHASJWOQ-VQHVLOKHSA-N
MW436.37 g/mol
LogP4.40
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide (PubChem CID 60578306) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
PubChem CID60578306
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
SMILESCOc1ccc(C2(CNC(=O)/C=C/c3ccc(Br)s3)CCOCC2)cc1
InChIInChI=1S/C20H22BrNO3S/c1-24-16-4-2-15(3-5-16)20(10-12-25-13-11-20)14-22-19(23)9-7-17-6-8-18(21)26-17/h2-9H,10-14H2,1H3,(H,22,23)/b9-7+
InChIKeyIRDVSLOHASJWOQ-VQHVLOKHSA-N
XLogP4.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 94650415
3-(5-iodofuran-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 76869686
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 71964859
3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 76869717
(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55331312
5-bromo-2-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448908
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
CID 1095830
(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 98935516
5-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]furan-2-carboxamide
CID 86836755
(E)-3-[4-(dimethylamino)phenyl]-N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]prop-2-enamide
CID 110440822
(E)-3-(4-methoxyphenyl)-N-[(1-phenylcyclopentyl)methyl]prop-2-enamide
CID 5399176
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide (CID 60578306) is (E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide is COc1ccc(C2(CNC(=O)/C=C/c3ccc(Br)s3)CCOCC2)cc1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide?
The InChIKey is IRDVSLOHASJWOQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-24-16-4-2-15(3-5-16)20(10-12-25-13-11-20)14-22-19(23)9-7-17-6-8-18(21)26-17/h2-9H,10-14H2,1H3,(H,22,23)/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide has a molecular weight of 436.37 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 60578306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).