methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate

C12H10N4O2S3 — CID 9430119

IUPACmethyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(CSc2nnc(N)s2)cs1
InChIInChI=1S/C12H10N4O2S3/c1-18-10(17)8(4-13)3-9-2-7(5-19-9)6-20-12-16-15-11(14)21-12/h2-3,5H,6H2,1H3,(H2,14,15)/b8-3+
InChIKeyMQJLPCMGULHXIX-FPYGCLRLSA-N
MW338.44 g/mol
LogP2.55
Rot. Bonds5

About methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate

methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate (PubChem CID 9430119) has the molecular formula C12H10N4O2S3 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate
PubChem CID9430119
Molecular FormulaC12H10N4O2S3
Molecular Weight338.44 g/mol
Exact Mass338.00
IUPAC Namemethyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(CSc2nnc(N)s2)cs1
InChIInChI=1S/C12H10N4O2S3/c1-18-10(17)8(4-13)3-9-2-7(5-19-9)6-20-12-16-15-11(14)21-12/h2-3,5H,6H2,1H3,(H2,14,15)/b8-3+
InChIKeyMQJLPCMGULHXIX-FPYGCLRLSA-N
XLogP2.55
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate (CID 9430119) is methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1cc(CSc2nnc(N)s2)cs1.
What is the InChIKey of methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is MQJLPCMGULHXIX-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H10N4O2S3/c1-18-10(17)8(4-13)3-9-2-7(5-19-9)6-20-12-16-15-11(14)21-12/h2-3,5H,6H2,1H3,(H2,14,15)/b8-3+.
What are the key properties of methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate?
methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 338.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 9430119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).