propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate

C16H13BrN2O3S2 — CID 17268074

IUPACpropan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1ccc(Br)s1
InChIInChI=1S/C16H13BrN2O3S2/c1-9(2)22-16(21)12-5-6-23-15(12)19-14(20)10(8-18)7-11-3-4-13(17)24-11/h3-7,9H,1-2H3,(H,19,20)/b10-7+
InChIKeyROKCNLGALQSEOD-JXMROGBWSA-N
MW425.33 g/mol
LogP4.68
Rot. Bonds5

About propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate

propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 17268074) has the molecular formula C16H13BrN2O3S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID17268074
Molecular FormulaC16H13BrN2O3S2
Molecular Weight425.33 g/mol
Exact Mass423.96
IUPAC Namepropan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1ccc(Br)s1
InChIInChI=1S/C16H13BrN2O3S2/c1-9(2)22-16(21)12-5-6-23-15(12)19-14(20)10(8-18)7-11-3-4-13(17)24-11/h3-7,9H,1-2H3,(H,19,20)/b10-7+
InChIKeyROKCNLGALQSEOD-JXMROGBWSA-N
XLogP4.68
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382441
propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 17280828
3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 18274571
propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3676970
methyl 2-[(5-bromothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 7166879
propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 17280832
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 2688615
ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 17268445
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481140
propan-2-yl 3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721912
propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721913

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate (CID 17268074) is propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate is CC(C)OC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1ccc(Br)s1.
What is the InChIKey of propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is ROKCNLGALQSEOD-JXMROGBWSA-N. The full InChI is InChI=1S/C16H13BrN2O3S2/c1-9(2)22-16(21)12-5-6-23-15(12)19-14(20)10(8-18)7-11-3-4-13(17)24-11/h3-7,9H,1-2H3,(H,19,20)/b10-7+.
What are the key properties of propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate?
propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 425.33 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17268074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).