(3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one

C14H14N6O3S — CID 95187870

IUPAC(3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one
SMILESC=CCn1nnnc1S[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H14N6O3S/c1-2-7-19-14(15-16-17-19)24-12-6-8-18(13(12)21)10-4-3-5-11(9-10)20(22)23/h2-5,9,12H,1,6-8H2/t12-/m0/s1
InChIKeyRRYBXPWBDBQESK-LBPRGKRZSA-N
MW346.37 g/mol
LogP1.66
Rot. Bonds6

About (3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one

(3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one (PubChem CID 95187870) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is (3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one
PubChem CID95187870
Molecular FormulaC14H14N6O3S
Molecular Weight346.37 g/mol
Exact Mass346.08
IUPAC Name(3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one
SMILESC=CCn1nnnc1S[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H14N6O3S/c1-2-7-19-14(15-16-17-19)24-12-6-8-18(13(12)21)10-4-3-5-11(9-10)20(22)23/h2-5,9,12H,1,6-8H2/t12-/m0/s1
InChIKeyRRYBXPWBDBQESK-LBPRGKRZSA-N
XLogP1.66
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
CID 56785019
(3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
CID 95187819
(3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one
CID 95187827
3-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-phenylpyrrolidin-2-one
CID 56785103
[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium
CID 10602673
[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 10602672
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride
CID 120775546
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The IUPAC name of (3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one (CID 95187870) is (3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The canonical SMILES for (3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one is C=CCn1nnnc1S[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The InChIKey is RRYBXPWBDBQESK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N6O3S/c1-2-7-19-14(15-16-17-19)24-12-6-8-18(13(12)21)10-4-3-5-11(9-10)20(22)23/h2-5,9,12H,1,6-8H2/t12-/m0/s1.
What are the key properties of (3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
(3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one has a molecular weight of 346.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-nitrophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one is sourced from PubChem (CID 95187870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).