(E,2S)-2-formamido-7-sulfanylhept-4-enamide

C8H14N2O2S — CID 89101566

IUPAC(E,2S)-2-formamido-7-sulfanylhept-4-enamide
SMILESNC(=O)[C@H](C/C=C/CCS)NC=O
InChIInChI=1S/C8H14N2O2S/c9-8(12)7(10-6-11)4-2-1-3-5-13/h1-2,6-7,13H,3-5H2,(H2,9,12)(H,10,11)/b2-1+/t7-/m0/s1
InChIKeyJIZVUJMYHSVUQM-HIXXPVPXSA-N
MW202.28 g/mol
LogP-0.15
Rot. Bonds7

About (E,2S)-2-formamido-7-sulfanylhept-4-enamide

(E,2S)-2-formamido-7-sulfanylhept-4-enamide (PubChem CID 89101566) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (E,2S)-2-formamido-7-sulfanylhept-4-enamide.

Molecular Properties

Compound Name(E,2S)-2-formamido-7-sulfanylhept-4-enamide
PubChem CID89101566
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name(E,2S)-2-formamido-7-sulfanylhept-4-enamide
SMILESNC(=O)[C@H](C/C=C/CCS)NC=O
InChIInChI=1S/C8H14N2O2S/c9-8(12)7(10-6-11)4-2-1-3-5-13/h1-2,6-7,13H,3-5H2,(H2,9,12)(H,10,11)/b2-1+/t7-/m0/s1
InChIKeyJIZVUJMYHSVUQM-HIXXPVPXSA-N
XLogP-0.15
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-formamidobutanamide
CID 55291106
acetaldehyde;3-amino-2-formamidopropanamide;cyclohexane
CID 143839925
2-formamidopropanediamide
CID 4202843
3-(azetidin-3-yloxy)-2-formamidopropanamide
CID 177147100
5-[(1-amino-2-oxoethenyl)amino]-2-formamidopentanamide
CID 176519537
(2S)-5-amino-2-formamido-5-oxopentanoic acid
CID 2054353
2-(methylamino)-4-oxobutanamide
CID 130181448
methyl 2-formamido-3-hydroxypropanoate
CID 20784540
2-formamido-5-[methyl(2-methylpropyl)amino]pentanamide
CID 175824375
2-(2-formamidopentanoylamino)-4-methylpentanamide
CID 130441873
2-formamidobut-3-enamide
CID 87210952
(3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid
CID 171904445

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-formamido-7-sulfanylhept-4-enamide?
The IUPAC name of (E,2S)-2-formamido-7-sulfanylhept-4-enamide (CID 89101566) is (E,2S)-2-formamido-7-sulfanylhept-4-enamide.
What is the SMILES notation for (E,2S)-2-formamido-7-sulfanylhept-4-enamide?
The canonical SMILES for (E,2S)-2-formamido-7-sulfanylhept-4-enamide is NC(=O)[C@H](C/C=C/CCS)NC=O.
What is the InChIKey of (E,2S)-2-formamido-7-sulfanylhept-4-enamide?
The InChIKey is JIZVUJMYHSVUQM-HIXXPVPXSA-N. The full InChI is InChI=1S/C8H14N2O2S/c9-8(12)7(10-6-11)4-2-1-3-5-13/h1-2,6-7,13H,3-5H2,(H2,9,12)(H,10,11)/b2-1+/t7-/m0/s1.
What are the key properties of (E,2S)-2-formamido-7-sulfanylhept-4-enamide?
(E,2S)-2-formamido-7-sulfanylhept-4-enamide has a molecular weight of 202.28 g/mol, XLogP of -0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-formamido-7-sulfanylhept-4-enamide is sourced from PubChem (CID 89101566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).