(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid

C14H10BrNO3S — CID 6209940

IUPAC(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Br)s1)NC(=O)c1ccccc1
InChIInChI=1S/C14H10BrNO3S/c15-12-7-6-10(20-12)8-11(14(18)19)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)(H,18,19)/b11-8+
InChIKeyQJPYYBDGJLAQMG-DHZHZOJOSA-N
MW352.21 g/mol
LogP3.37
Rot. Bonds4

About (E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid

(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid (PubChem CID 6209940) has the molecular formula C14H10BrNO3S and a molecular weight of 352.21 g/mol. Its IUPAC name is (E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid
PubChem CID6209940
Molecular FormulaC14H10BrNO3S
Molecular Weight352.21 g/mol
Exact Mass350.96
IUPAC Name(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Br)s1)NC(=O)c1ccccc1
InChIInChI=1S/C14H10BrNO3S/c15-12-7-6-10(20-12)8-11(14(18)19)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)(H,18,19)/b11-8+
InChIKeyQJPYYBDGJLAQMG-DHZHZOJOSA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.37
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

(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148183
(E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148550
(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid
CID 58631970
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771
methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 4066470
(E)-2-benzamidobut-2-enoic acid
CID 15472529
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
CID 58631892
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
(Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid
CID 58631824
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid (CID 6209940) is (E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Br)s1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid?
The InChIKey is QJPYYBDGJLAQMG-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H10BrNO3S/c15-12-7-6-10(20-12)8-11(14(18)19)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)(H,18,19)/b11-8+.
What are the key properties of (E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid?
(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid has a molecular weight of 352.21 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 6209940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).