3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H18N2O4S2 — CID 10292349

IUPAC3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C(c3cscc3C(=S)N(C)C)CC12
InChIInChI=1S/C16H18N2O4S2/c1-7(19)12-11-4-8(13(16(21)22)18(11)14(12)20)9-5-24-6-10(9)15(23)17(2)3/h5-7,11-12,19H,4H2,1-3H3,(H,21,22)/t7-,11?,12?/m1/s1
InChIKeyFRUMZKPZFGLUDM-JOYHGCSISA-N
MW366.46 g/mol
LogP1.39
Rot. Bonds4

About 3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10292349) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10292349
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C(c3cscc3C(=S)N(C)C)CC12
InChIInChI=1S/C16H18N2O4S2/c1-7(19)12-11-4-8(13(16(21)22)18(11)14(12)20)9-5-24-6-10(9)15(23)17(2)3/h5-7,11-12,19H,4H2,1-3H3,(H,21,22)/t7-,11?,12?/m1/s1
InChIKeyFRUMZKPZFGLUDM-JOYHGCSISA-N
XLogP1.39
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58714193
(5R,6S)-3-[4-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11646311
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15985093
6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21059822
(5R,6S)-3-[3-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58714233
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844296
(5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10357486
sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
CID 173188507
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844617
(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11631269

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10292349) is 3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(c3cscc3C(=S)N(C)C)CC12.
What is the InChIKey of 3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FRUMZKPZFGLUDM-JOYHGCSISA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-7(19)12-11-4-8(13(16(21)22)18(11)14(12)20)9-5-24-6-10(9)15(23)17(2)3/h5-7,11-12,19H,4H2,1-3H3,(H,21,22)/t7-,11?,12?/m1/s1.
What are the key properties of 3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10292349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).