(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C18H19NO3S2 — CID 59980382

IUPAC(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SC3CC(=O)c4ccccc43)S[C@H]12
InChIInChI=1S/C18H19NO3S2/c1-3-12(20)15-16(22)19-9(2)18(24-17(15)19)23-14-8-13(21)10-6-4-5-7-11(10)14/h4-7,12,14-15,17,20H,3,8H2,1-2H3/t12-,14?,15+,17+/m0/s1
InChIKeyFMBGRCCNYUIGJB-UALFBLRQSA-N
MW361.49 g/mol
LogP3.54
Rot. Bonds4

About (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 59980382) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID59980382
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SC3CC(=O)c4ccccc43)S[C@H]12
InChIInChI=1S/C18H19NO3S2/c1-3-12(20)15-16(22)19-9(2)18(24-17(15)19)23-14-8-13(21)10-6-4-5-7-11(10)14/h4-7,12,14-15,17,20H,3,8H2,1-2H3/t12-,14?,15+,17+/m0/s1
InChIKeyFMBGRCCNYUIGJB-UALFBLRQSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 59980382) is (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is CC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SC3CC(=O)c4ccccc43)S[C@H]12.
What is the InChIKey of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is FMBGRCCNYUIGJB-UALFBLRQSA-N. The full InChI is InChI=1S/C18H19NO3S2/c1-3-12(20)15-16(22)19-9(2)18(24-17(15)19)23-14-8-13(21)10-6-4-5-7-11(10)14/h4-7,12,14-15,17,20H,3,8H2,1-2H3/t12-,14?,15+,17+/m0/s1.
What are the key properties of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 361.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 59980382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).