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'}

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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).