[(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid

C12H16N2O4S2 — CID 139671862

IUPAC[(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid
SMILESCCOC(=O)CCS/C(Cc1cccs1)=N\NC(=O)O
InChIInChI=1S/C12H16N2O4S2/c1-2-18-11(15)5-7-20-10(13-14-12(16)17)8-9-4-3-6-19-9/h3-4,6,14H,2,5,7-8H2,1H3,(H,16,17)/b13-10-
InChIKeyRWVRDGBGQZMNQP-RAXLEYEMSA-N
MW316.40 g/mol
LogP2.56
Rot. Bonds7

About [(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid

[(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid (PubChem CID 139671862) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid.

Molecular Properties

Compound Name[(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid
PubChem CID139671862
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name[(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid
SMILESCCOC(=O)CCS/C(Cc1cccs1)=N\NC(=O)O
InChIInChI=1S/C12H16N2O4S2/c1-2-18-11(15)5-7-20-10(13-14-12(16)17)8-9-4-3-6-19-9/h3-4,6,14H,2,5,7-8H2,1H3,(H,16,17)/b13-10-
InChIKeyRWVRDGBGQZMNQP-RAXLEYEMSA-N
XLogP2.56
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 4632592
ethyl 2-(thionin-2-yl)acetate
CID 174897632
ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate
CID 14294166
ethyl 4-oxo-4-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]amino]butanoate
CID 108565657
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
ethyl 2-(thiophen-2-ylmethoxy)acetate
CID 60730801
ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135739818
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate
CID 100936986
ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
CID 103235530
(6R,7R)-3-(3-ethoxy-3-oxopropyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154426209
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 29155630

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid?
The IUPAC name of [(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid (CID 139671862) is [(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid.
What is the SMILES notation for [(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid?
The canonical SMILES for [(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid is CCOC(=O)CCS/C(Cc1cccs1)=N\NC(=O)O.
What is the InChIKey of [(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid?
The InChIKey is RWVRDGBGQZMNQP-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-2-18-11(15)5-7-20-10(13-14-12(16)17)8-9-4-3-6-19-9/h3-4,6,14H,2,5,7-8H2,1H3,(H,16,17)/b13-10-.
What are the key properties of [(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid?
[(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid has a molecular weight of 316.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid is sourced from PubChem (CID 139671862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).