(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C11H12N6O4S — CID 67769371

IUPAC(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](O1)[C@H]32
InChIInChI=1S/C11H12N6O4S/c1-16-11(13-14-15-16)22-3-5-8(10(19)20)17-7-4(21-5)2-12-6(7)9(17)18/h4,6-7,12H,2-3H2,1H3,(H,19,20)/t4-,6+,7-/m1/s1
InChIKeyBLCVHXBPZUVGBL-PRMYIZFSSA-N
MW324.32 g/mol
LogP-1.82
Rot. Bonds4

About (3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 67769371) has the molecular formula C11H12N6O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is (3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID67769371
Molecular FormulaC11H12N6O4S
Molecular Weight324.32 g/mol
Exact Mass324.06
IUPAC Name(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](O1)[C@H]32
InChIInChI=1S/C11H12N6O4S/c1-16-11(13-14-15-16)22-3-5-8(10(19)20)17-7-4(21-5)2-12-6(7)9(17)18/h4,6-7,12H,2-3H2,1H3,(H,19,20)/t4-,6+,7-/m1/s1
InChIKeyBLCVHXBPZUVGBL-PRMYIZFSSA-N
XLogP-1.82
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 67769371) is (3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for (3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](O1)[C@H]32.
What is the InChIKey of (3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is BLCVHXBPZUVGBL-PRMYIZFSSA-N. The full InChI is InChI=1S/C11H12N6O4S/c1-16-11(13-14-15-16)22-3-5-8(10(19)20)17-7-4(21-5)2-12-6(7)9(17)18/h4,6-7,12H,2-3H2,1H3,(H,19,20)/t4-,6+,7-/m1/s1.
What are the key properties of (3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 324.32 g/mol, XLogP of -1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 67769371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).