(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

C18H19N7O4S2 — CID 67768931

IUPAC(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
SMILESCN(C(=O)N1CCC2C(CSc3nnnn3C)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23)c1cccs1
InChIInChI=1S/C18H19N7O4S2/c1-22(11-4-3-7-30-11)18(29)24-6-5-9-10(8-31-17-19-20-21-23(17)2)13(16(27)28)25-12(9)14(24)15(25)26/h3-4,7,9,12,14H,5-6,8H2,1-2H3,(H,27,28)/t9?,12-,14+/m1/s1
InChIKeyJLUBWZXECAHZMG-YJTDSAHGSA-N
MW461.53 g/mol
LogP0.87
Rot. Bonds5

About (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

(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 (PubChem CID 67768931) has the molecular formula C18H19N7O4S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67768931
Molecular FormulaC18H19N7O4S2
Molecular Weight461.53 g/mol
Exact Mass461.09
IUPAC Name(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
SMILESCN(C(=O)N1CCC2C(CSc3nnnn3C)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23)c1cccs1
InChIInChI=1S/C18H19N7O4S2/c1-22(11-4-3-7-30-11)18(29)24-6-5-9-10(8-31-17-19-20-21-23(17)2)13(16(27)28)25-12(9)14(24)15(25)26/h3-4,7,9,12,14H,5-6,8H2,1-2H3,(H,27,28)/t9?,12-,14+/m1/s1
InChIKeyJLUBWZXECAHZMG-YJTDSAHGSA-N
XLogP0.87
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
(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
(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-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88662427
(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
CID 67769745
(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
(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
(7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]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 54295691
(4S,6S)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57064165
sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173338890
sodium (4S,6S)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505184

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)N1CCC2C(CSc3nnnn3C)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23)c1cccs1.
What is the InChIKey of (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?
The InChIKey is JLUBWZXECAHZMG-YJTDSAHGSA-N. The full InChI is InChI=1S/C18H19N7O4S2/c1-22(11-4-3-7-30-11)18(29)24-6-5-9-10(8-31-17-19-20-21-23(17)2)13(16(27)28)25-12(9)14(24)15(25)26/h3-4,7,9,12,14H,5-6,8H2,1-2H3,(H,27,28)/t9?,12-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.53 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67768931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).