ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate

C7H12N2O3S — CID 89489575

IUPACethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate
SMILESCCOC(=O)/C(S)=C(/NC)NC=O
InChIInChI=1S/C7H12N2O3S/c1-3-12-7(11)5(13)6(8-2)9-4-10/h4,8,13H,3H2,1-2H3,(H,9,10)/b6-5+
InChIKeyQUZHNNPVFHTDHI-AATRIKPKSA-N
MW204.25 g/mol
LogP-0.39
Rot. Bonds5

About ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate

ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate (PubChem CID 89489575) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate
PubChem CID89489575
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Nameethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate
SMILESCCOC(=O)/C(S)=C(/NC)NC=O
InChIInChI=1S/C7H12N2O3S/c1-3-12-7(11)5(13)6(8-2)9-4-10/h4,8,13H,3H2,1-2H3,(H,9,10)/b6-5+
InChIKeyQUZHNNPVFHTDHI-AATRIKPKSA-N
XLogP-0.39
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-diformamido-2-methylprop-2-enoate
CID 87660528
ethyl 2-methylprop-2-enoate;N-methylformamide
CID 158565771
ethyl 3-bromo-2-iodoprop-2-enoate
CID 71382250
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate
CID 86631799
ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate
CID 71501568
CID 159370772
CID 159370772
ethyl 3-(3-fluorophenyl)-2-formamidoprop-2-enoate
CID 91419249
ethyl 3-formamidobut-3-enoate
CID 174451318
ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
CID 89294285
ethyl 2-iodo-2-oxoacetate
CID 13205341
ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate
CID 71410896

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate (CID 89489575) is ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate is CCOC(=O)/C(S)=C(/NC)NC=O.
What is the InChIKey of ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate?
The InChIKey is QUZHNNPVFHTDHI-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-3-12-7(11)5(13)6(8-2)9-4-10/h4,8,13H,3H2,1-2H3,(H,9,10)/b6-5+.
What are the key properties of ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate?
ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate has a molecular weight of 204.25 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate is sourced from PubChem (CID 89489575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).