sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C17H18N7NaO4S2 — CID 173338850

IUPACsodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCN(C(=O)N1C[C@H]2CC(Sc3nnnn3C)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23)c1cccs1.[H-].[Na+]
InChIInChI=1S/C17H17N7O4S2.Na.H/c1-21(10-4-3-5-29-10)17(28)23-7-8-6-9(30-16-18-19-20-22(16)2)12(15(26)27)24-11(8)13(23)14(24)25;;/h3-5,8,11,13H,6-7H2,1-2H3,(H,26,27);;/q;+1;-1/t8-,11-,13+;;/m1../s1
InChIKeyBTAYHNUQYHFPNQ-VVNPKERUSA-N
MW471.50 g/mol
LogP-2.05
Rot. Bonds4

About sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 173338850) has the molecular formula C17H18N7NaO4S2 and a molecular weight of 471.50 g/mol. Its IUPAC name is sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Namesodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID173338850
Molecular FormulaC17H18N7NaO4S2
Molecular Weight471.50 g/mol
Exact Mass471.08
IUPAC Namesodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCN(C(=O)N1C[C@H]2CC(Sc3nnnn3C)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23)c1cccs1.[H-].[Na+]
InChIInChI=1S/C17H17N7O4S2.Na.H/c1-21(10-4-3-5-29-10)17(28)23-7-8-6-9(30-16-18-19-20-22(16)2)12(15(26)27)24-11(8)13(23)14(24)25;;/h3-5,8,11,13H,6-7H2,1-2H3,(H,26,27);;/q;+1;-1/t8-,11-,13+;;/m1../s1
InChIKeyBTAYHNUQYHFPNQ-VVNPKERUSA-N
XLogP-2.05
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 5-2.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 173338850) is sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is CN(C(=O)N1C[C@H]2CC(Sc3nnnn3C)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23)c1cccs1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is BTAYHNUQYHFPNQ-VVNPKERUSA-N. The full InChI is InChI=1S/C17H17N7O4S2.Na.H/c1-21(10-4-3-5-29-10)17(28)23-7-8-6-9(30-16-18-19-20-22(16)2)12(15(26)27)24-11(8)13(23)14(24)25;;/h3-5,8,11,13H,6-7H2,1-2H3,(H,26,27);;/q;+1;-1/t8-,11-,13+;;/m1../s1.
What are the key properties of sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 471.50 g/mol, XLogP of -2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 173338850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).