CID 102446434

C23H31BrN2O3SZn- — CID 102446434

IUPAC—
SMILES[Br-].[CH2][C@@H]1CCN(Cc2ccccc2)[C@@H]1C(=O)N1C2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.[Zn]
InChIInChI=1S/C23H31N2O3S.BrH.Zn/c1-16-10-12-24(14-17-7-5-4-6-8-17)20(16)21(26)25-19-13-18-9-11-23(19,22(18,2)3)15-29(25,27)28;;/h4-8,16,18-20H,1,9-15H2,2-3H3;1H;/p-1/t16-,18+,19?,20+,23+;;/m1../s1
InChIKeyVGPHDEUXDDHMTI-PTOQYCGZSA-M
MW560.87 g/mol
LogP0.08
Rot. Bonds3

About CID 102446434

CID 102446434 (PubChem CID 102446434) has the molecular formula C23H31BrN2O3SZn- and a molecular weight of 560.87 g/mol.

Molecular Properties

Compound NameCID 102446434
PubChem CID102446434
Molecular FormulaC23H31BrN2O3SZn-
Molecular Weight560.87 g/mol
Exact Mass558.05
IUPAC Name—
SMILES[Br-].[CH2][C@@H]1CCN(Cc2ccccc2)[C@@H]1C(=O)N1C2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.[Zn]
InChIInChI=1S/C23H31N2O3S.BrH.Zn/c1-16-10-12-24(14-17-7-5-4-6-8-17)20(16)21(26)25-19-13-18-9-11-23(19,22(18,2)3)15-29(25,27)28;;/h4-8,16,18-20H,1,9-15H2,2-3H3;1H;/p-1/t16-,18+,19?,20+,23+;;/m1../s1
InChIKeyVGPHDEUXDDHMTI-PTOQYCGZSA-M
XLogP0.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.87
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 10429508
2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 15319294
2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 175687904
(1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one
CID 11408780
(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 10893816
[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone
CID 101049840
2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione
CID 134926673
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one
CID 134926428
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one
CID 11336847
benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium
CID 102206523
(2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione
CID 123820803
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
CID 71601707

Frequently Asked Questions

What is the IUPAC name of CID 102446434?
The IUPAC name of CID 102446434 (CID 102446434) is not available.
What is the SMILES notation for CID 102446434?
The canonical SMILES for CID 102446434 is [Br-].[CH2][C@@H]1CCN(Cc2ccccc2)[C@@H]1C(=O)N1C2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.[Zn].
What is the InChIKey of CID 102446434?
The InChIKey is VGPHDEUXDDHMTI-PTOQYCGZSA-M. The full InChI is InChI=1S/C23H31N2O3S.BrH.Zn/c1-16-10-12-24(14-17-7-5-4-6-8-17)20(16)21(26)25-19-13-18-9-11-23(19,22(18,2)3)15-29(25,27)28;;/h4-8,16,18-20H,1,9-15H2,2-3H3;1H;/p-1/t16-,18+,19?,20+,23+;;/m1../s1.
What are the key properties of CID 102446434?
CID 102446434 has a molecular weight of 560.87 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102446434 is sourced from PubChem (CID 102446434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).