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

C18H19N7O4S2 — CID 67768929

IUPAC(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)NCc1cccs1
InChIInChI=1S/C18H19N7O4S2/c1-23-18(20-21-22-23)31-8-10-5-9-7-24(17(29)19-6-11-3-2-4-30-11)14-12(9)25(15(14)26)13(10)16(27)28/h2-4,9,12,14H,5-8H2,1H3,(H,19,29)(H,27,28)/t9-,12-,14+/m1/s1
InChIKeyFXKYQEJZLLFYQZ-IUPBHXKESA-N
MW461.53 g/mol
LogP0.53
Rot. Bonds6

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

(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 67768929) has the molecular formula C18H19N7O4S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is (3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID67768929
Molecular FormulaC18H19N7O4S2
Molecular Weight461.53 g/mol
Exact Mass461.09
IUPAC Name(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)NCc1cccs1
InChIInChI=1S/C18H19N7O4S2/c1-23-18(20-21-22-23)31-8-10-5-9-7-24(17(29)19-6-11-3-2-4-30-11)14-12(9)25(15(14)26)13(10)16(27)28/h2-4,9,12,14H,5-8H2,1H3,(H,19,29)(H,27,28)/t9-,12-,14+/m1/s1
InChIKeyFXKYQEJZLLFYQZ-IUPBHXKESA-N
XLogP0.53
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid with MolForge

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Related Compounds

sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173338870
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
(1S,10R)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-9-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
CID 67768931
(6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789893
(7S)-7-[[2-(methylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54017473
(6R,7R)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88785244
(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70582097
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548572
(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814263
(6R,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242

Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 67768929) is (3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for (3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)NCc1cccs1.
What is the InChIKey of (3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is FXKYQEJZLLFYQZ-IUPBHXKESA-N. The full InChI is InChI=1S/C18H19N7O4S2/c1-23-18(20-21-22-23)31-8-10-5-9-7-24(17(29)19-6-11-3-2-4-30-11)14-12(9)25(15(14)26)13(10)16(27)28/h2-4,9,12,14H,5-8H2,1H3,(H,19,29)(H,27,28)/t9-,12-,14+/m1/s1.
What are the key properties of (3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 461.53 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 67768929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).