methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate

C9H8N2O2S — CID 58742283

IUPACmethyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate
SMILES[C-]#[N+]/C(=C/Nc1ccsc1)C(=O)OC
InChIInChI=1S/C9H8N2O2S/c1-10-8(9(12)13-2)5-11-7-3-4-14-6-7/h3-6,11H,2H3/b8-5+
InChIKeyCOCBYWSJYWIBKY-VMPITWQZSA-N
MW208.24 g/mol
LogP2.09
Rot. Bonds3

About methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate

methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate (PubChem CID 58742283) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate
PubChem CID58742283
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Namemethyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate
SMILES[C-]#[N+]/C(=C/Nc1ccsc1)C(=O)OC
InChIInChI=1S/C9H8N2O2S/c1-10-8(9(12)13-2)5-11-7-3-4-14-6-7/h3-6,11H,2H3/b8-5+
InChIKeyCOCBYWSJYWIBKY-VMPITWQZSA-N
XLogP2.09
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate?
The IUPAC name of methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate (CID 58742283) is methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate is [C-]#[N+]/C(=C/Nc1ccsc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate?
The InChIKey is COCBYWSJYWIBKY-VMPITWQZSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-10-8(9(12)13-2)5-11-7-3-4-14-6-7/h3-6,11H,2H3/b8-5+.
What are the key properties of methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate?
methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate has a molecular weight of 208.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate is sourced from PubChem (CID 58742283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).