[(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium

C20H16N7O5S+ — CID 7043025

IUPAC[(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[C@@H](C#N)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C20H15N7O5S/c1-12(22)16(10-21)17(28)11-32-19(29)15-9-14(27(30)31)7-8-18(15)33-20-23-24-25-26(20)13-5-3-2-4-6-13/h2-9,16H,1,11,22H2/p+1/t16-/m1/s1
InChIKeyRPTOIQUJEHVVTP-MRXNPFEDSA-O
MW466.46 g/mol
LogP1.34
Rot. Bonds9

About [(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium

[(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium (PubChem CID 7043025) has the molecular formula C20H16N7O5S+ and a molecular weight of 466.46 g/mol. Its IUPAC name is [(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium.

Molecular Properties

Compound Name[(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium
PubChem CID7043025
Molecular FormulaC20H16N7O5S+
Molecular Weight466.46 g/mol
Exact Mass466.09
IUPAC Name[(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[C@@H](C#N)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C20H15N7O5S/c1-12(22)16(10-21)17(28)11-32-19(29)15-9-14(27(30)31)7-8-18(15)33-20-23-24-25-26(20)13-5-3-2-4-6-13/h2-9,16H,1,11,22H2/p+1/t16-/m1/s1
InChIKeyRPTOIQUJEHVVTP-MRXNPFEDSA-O
XLogP1.34
TPSA181.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide
CID 2551528
methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate
CID 94844140
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate
CID 4654841
methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate
CID 170761487
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
[2-(3-nitrophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 1352975
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]thiophene-2-carboxylate
CID 2120494
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 62301459
4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 114904973
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
CID 56772845
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637548

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium?
The IUPAC name of [(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium (CID 7043025) is [(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium.
What is the SMILES notation for [(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium?
The canonical SMILES for [(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium is C=C([NH3+])[C@@H](C#N)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1.
What is the InChIKey of [(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium?
The InChIKey is RPTOIQUJEHVVTP-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H15N7O5S/c1-12(22)16(10-21)17(28)11-32-19(29)15-9-14(27(30)31)7-8-18(15)33-20-23-24-25-26(20)13-5-3-2-4-6-13/h2-9,16H,1,11,22H2/p+1/t16-/m1/s1.
What are the key properties of [(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium?
[(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium has a molecular weight of 466.46 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium is sourced from PubChem (CID 7043025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).