(5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H17N3O3S2 — CID 88777462

IUPAC(5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNC(=S)NCCCCC1=C(C(=O)O)N2C(=O)C[C@@H]2S1
InChIInChI=1S/C12H17N3O3S2/c1-13-12(19)14-5-3-2-4-7-10(11(17)18)15-8(16)6-9(15)20-7/h9H,2-6H2,1H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyWYWWJDXUIKEGOS-VIFPVBQESA-N
MW315.42 g/mol
LogP0.85
Rot. Bonds6

About (5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88777462) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88777462
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name(5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNC(=S)NCCCCC1=C(C(=O)O)N2C(=O)C[C@@H]2S1
InChIInChI=1S/C12H17N3O3S2/c1-13-12(19)14-5-3-2-4-7-10(11(17)18)15-8(16)6-9(15)20-7/h9H,2-6H2,1H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyWYWWJDXUIKEGOS-VIFPVBQESA-N
XLogP0.85
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88773951
(5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154521081
3-(2-carbamoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70610959
potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530826
(5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid
CID 154417101
(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88797043
7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88797898
3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70611318
(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70530819
(5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70531857
(5R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434528
3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155748984

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88777462) is (5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=S)NCCCCC1=C(C(=O)O)N2C(=O)C[C@@H]2S1.
What is the InChIKey of (5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WYWWJDXUIKEGOS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-13-12(19)14-5-3-2-4-7-10(11(17)18)15-8(16)6-9(15)20-7/h9H,2-6H2,1H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1.
What are the key properties of (5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88777462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).