(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid

C11H16N2O4S — CID 80601028

IUPAC(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCC1CCCCS1
InChIInChI=1S/C11H16N2O4S/c14-9(4-5-10(15)16)13-11(17)12-7-8-3-1-2-6-18-8/h4-5,8H,1-3,6-7H2,(H,15,16)(H2,12,13,14,17)/b5-4+
InChIKeyAGCCWNCFHFRKTK-SNAWJCMRSA-N
MW272.33 g/mol
LogP0.74
Rot. Bonds4

About (E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid

(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid (PubChem CID 80601028) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is (E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid
PubChem CID80601028
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCC1CCCCS1
InChIInChI=1S/C11H16N2O4S/c14-9(4-5-10(15)16)13-11(17)12-7-8-3-1-2-6-18-8/h4-5,8H,1-3,6-7H2,(H,15,16)(H2,12,13,14,17)/b5-4+
InChIKeyAGCCWNCFHFRKTK-SNAWJCMRSA-N
XLogP0.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 80612893
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 55011790
1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
CID 117235091
1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 80612826
4-oxo-4-(thian-2-ylmethylamino)butanoic acid
CID 80596063
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115434461
(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 80612372
(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102945469
2,2,2-trifluoro-N-(thian-2-ylmethyl)acetamide
CID 80612943

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid (CID 80601028) is (E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NCC1CCCCS1.
What is the InChIKey of (E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid?
The InChIKey is AGCCWNCFHFRKTK-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O4S/c14-9(4-5-10(15)16)13-11(17)12-7-8-3-1-2-6-18-8/h4-5,8H,1-3,6-7H2,(H,15,16)(H2,12,13,14,17)/b5-4+.
What are the key properties of (E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 80601028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).