CID 162394266

C14H16N8NaO4S3 — CID 162394266

IUPAC—
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1.[H][H].[Na]
InChIInChI=1S/C14H14N8O4S3.Na.H2/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);;1H
InChIKeyMTIAAUXSENDLGW-UHFFFAOYSA-N
MW479.53 g/mol
LogP-0.77
Rot. Bonds7

About CID 162394266

CID 162394266 (PubChem CID 162394266) has the molecular formula C14H16N8NaO4S3 and a molecular weight of 479.53 g/mol.

Molecular Properties

Compound NameCID 162394266
PubChem CID162394266
Molecular FormulaC14H16N8NaO4S3
Molecular Weight479.53 g/mol
Exact Mass479.04
IUPAC Name—
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1.[H][H].[Na]
InChIInChI=1S/C14H14N8O4S3.Na.H2/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);;1H
InChIKeyMTIAAUXSENDLGW-UHFFFAOYSA-N
XLogP-0.77
TPSA156.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

sodium (6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23620088
(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 641385
(6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70568197
(6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54048661
(6S,7S)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21124878
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13127821
(6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533406
(6R,7R)-7-(butanoylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51391834
(6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51388586
sodium;(6R,7R)-7-[[2-(3,5-dichloro-4-oxo-1-pyridinyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040680
(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677880
sodium 8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23711851

Frequently Asked Questions

What is the IUPAC name of CID 162394266?
The IUPAC name of CID 162394266 (CID 162394266) is not available.
What is the SMILES notation for CID 162394266?
The canonical SMILES for CID 162394266 is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1.[H][H].[Na].
What is the InChIKey of CID 162394266?
The InChIKey is MTIAAUXSENDLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8O4S3.Na.H2/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);;1H.
What are the key properties of CID 162394266?
CID 162394266 has a molecular weight of 479.53 g/mol, XLogP of -0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162394266 is sourced from PubChem (CID 162394266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).